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CAPS

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C9H19NO3S · 221.32 g/mol

IUPAC name: 3-(cyclohexylamino)propane-1-sulfonic acid

Also called N-cyclohexyl-3-aminopropanesulfonic acid, Good buffer

Reagents
Open in Athanor
The structure of CAPS
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
3-(cyclohexylamino)propane-1-sulfonic acid
Synonyms
N-cyclohexyl-3-aminopropanesulfonic acid, Good buffer, 3-(Cyclohexylamino)-1-propanesulfonic acid
+ 37 more

3-(cyclohexylamino)propane-1-sulfonic acid, 1-Propanesulfonic acid, 3-(cyclohexylamino)-, 3-(Cyclohexylamino)propanesulfonic acid, WAS-12, 4W981O1LXP, DTXSID3061554, CAPS acid, RefChem:494739, DTXCID1033327, 214-492-1, 3-Cyclohexylaminopropanesulfonic Acid, N-Cyclohexyl-3-aminopropanesulfonic acid, 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, MFCD00003837, 3-Cyclohexylaminopropane-1-sulphonic acid, Cyclohexylaminopropanesulfonic acid, Cyclohexylaminopropane sulfonic acid, 3(Cyclohexylamino)-1-propanesulfonic acid, M01457, CXS, EINECS 214-492-1, BRN 2835588, UNII-4W981O1LXP, 3-Cyclohexylamino-1-propanesulfonic acid, CAPS [MI], SCHEMBL37872, orb2279145, orb2900683, CHEBI:191088, CAPS, BioXtra, >=98.0%, 3-CyclohexylaminopropanesulfonicAcid, HY-D0869, SBB057228, AKOS015897412, CAPS, >=98.0%, DB02219, FC09379

Molecular formula
C9H19NO3S
Empirical formula
C9H19NO3S
Molecular weight
221.32 g/mol
Exact mass
221.10856
CAS number
1135-40-6
PubChem CID
70815
Canonical SMILES
C1CCC(CC1)NCCCS(=O)(=O)O
Isomeric SMILES
C1CCC(CC1)NCCCS(=O)(=O)O
InChI
InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKey
PJWWRFATQTVXHA-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
14
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
2
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
5
TPSA (Ų)
66.4 computed here · PubChem 74.8
Formal charge
0
XLogP3
-1.4 PubChem
Complexity
239 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

  • C48.84%
  • H8.65%
  • N6.33%
  • O21.69%
  • S14.49%

Isotope pattern

100%221.10911%222.1125.7%223.106224.109

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
1.19 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.63 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.1 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 221.32
  • log P ≤ 5 (Crippen): 1.19
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 3

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: 78 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation (11.5% of reports)
  • H319Causes serious eye irritation (11.5% of reports)
  • H335May cause respiratory irritation (10.3% 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 (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 85.9% (67 of 78) of all reports.
  • [1] European Chemicals Agency (ECHA) · 78 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Biorbyt, abcr GmbH, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

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. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  4. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  5. ·Literature on PubChem

Data last updated 2026-10-14.