MES
Athanor · official
C6H13NO4S · 195.24 g/mol
IUPAC name: 2-morpholin-4-ylethanesulfonic acid
Also called 2-morpholinoethanesulfonic acid, Good buffer
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- 2-morpholin-4-ylethanesulfonic acid
- Synonyms
- 2-morpholinoethanesulfonic acid, Good buffer, 4-Morpholineethanesulfonic acid
+ 37 more
2-(N-Morpholino)ethanesulfonic acid, 2-(4-Morpholinyl)ethanesulfonic acid, 4-Morpholinethanesulfonic acid, Morpholineethanesulfonic acid, 2-morpholin-4-ylethanesulfonic acid, MES (buffering agent), Morpholinoethanesulfonic acid, 2-(morpholin-4-yl)ethanesulfonic acid, 2GNK67Q0C4, CHEBI:39005, NSC-157116, DTXSID4063454, MES compound, RefChem:461564, DTXCID3040306, 224-632-3, 2-Morpholinoethanesulfonic acid, 2-Morpholinoethanesulphonic acid, 2-(4-Morpholino)ethanesulfonic acid, 2-(4-morpholinyl)-1-ethanesulfonic acid, 2-(morpholin-4-yl)ethane-1-sulfonic acid, Morpholino-N-ethylsulfonate, Ethanesulfonic acid, 2-morpholino-, NSC 157116, 2-Morpholinoethane-1-sulfonic acid, SCHEMBL6200, 2-(N-Morpholino)ethansulfonsaeure, 2-(N-Morpholino)aethansulfonsaeure, 2-(n-morpholino)ethane sulfonic acid, MFCD00006181, MFCD00283848, MES, low moisture content, >=99% (titration), Q209294, W-106203, 3-(N-Morpholino)ethane Sulfonic Acid; MES, MFCD00149409, EINECS 224-632-3
- Molecular formula
- C6H13NO4S
- Empirical formula
- C6H13NO4S
- Molecular weight
- 195.24 g/mol
- Exact mass
- 195.05653
- CAS number
- 4432-31-9
- PubChem CID
- 78165
- Canonical SMILES
- C1COCCN1CCS(=O)(=O)O
- Isomeric SMILES
- C1COCCN1CCS(=O)(=O)O
- InChI
- InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
- InChIKey
- SXGZJKUKBWWHRA-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 12
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 1
- H-bond acceptors
- 4 computed here · PubChem 5
- Rotatable bonds
- 3
- TPSA (Ų)
- 66.8 computed here · PubChem 75.2
- Formal charge
- 0
- XLogP3
- -3.5 PubChem
- Complexity
- 214 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C36.91%
- H6.71%
- N7.17%
- O32.78%
- S16.42%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -0.79 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -0.35 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.14 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 195.24
- log P ≤ 5 (Crippen): -0.79
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 4
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 96 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation (97.9% of reports)
- H319Causes serious eye irritation (97.9% of reports)
- H335May cause respiratory irritation (97.9% of reports)
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
View all classifications (4)
- [1] European Chemicals Agency (ECHA) · 259 reportsThis chemical does not meet GHS hazard criteria for 97.3% (252 of 259) of all reports.
- [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 2.1% (2 of 96) of reports.
- [1] European Chemicals Agency (ECHA) · 96 reports · WarningH315, H319, H335
- [1] European Chemicals Agency (ECHA) · 10 reports · WarningH315, H319, H335
Safety data sheets on the supplier’s page: MuseChem, Alfa Chemistry, BLD Pharm.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase (Varian A-60D)
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
- MS-MSNIST Mass Spectrometry Data Center (IT/ion trap)
- LC-MSMassBank of North America (MoNA) (Agilent 6550 iFunnel · LC-ESI-QTOF · ESI) · MassBank of North America (MoNA) (Agilent 6550 iFunnel · LC-ESI-QTOF · ESI) · MassBank of North America (MoNA) (Agilent 6550 iFunnel · LC-ESI-QTOF · ESI)
- FTIRSpectraBase (FILM (CAST FROM H2O))
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.