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Sulfate

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O4S-2 · 96.07 g/mol

Also called SO4 2-, sulphate

Inorganic
Open in Athanor
The structure of Sulfate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
sulfate
Synonyms
SO4 2-, sulphate, Sulfate ion
+ 37 more

Sulphate, Sulfate(2-), Sulfate dianion, Sulfate ions, Sulfate (ion), Sulfate radical anion, Sulphate Ion, tetraoxosulfate(2-), Sulfate anion(2-), Sulfuric acid ion(2-), UNII-7IS9N8KPMG, 7IS9N8KPMG, tetraoxosulfate(VI), CHEBI:16189, tetraoxidosulfate(2-), SO42-, SULPHATE(2-), SO4(2-), DTXSID3042425, SO4--, SO4-2, (SO4)(2-), [SO4](2-), LOA FREEDOM S, NEW-FREEDOM S, RefChem:56068, LOA NEW-FREEDOM S, DTXCID1022425, SO4 (2-), 604-622-9, Sulfate (7CI,8CI,9CI), MFCD00145343, Sulfate-35S, Sulfate (S-35), Sulfate Standard: SO4(-2) @ 100 microg/mL in H2O, Sulfate Standard: SO4(-2) @ 1000 microg/mL in H2O, Sulfate Standard: SO4(-2) @ 10000 microg/mL in H2O

Molecular formula
O4S-2
Empirical formula
O4S
Molecular weight
96.07 g/mol
Exact mass
95.95173
CAS number
14808-79-8
PubChem CID
1117
Canonical SMILES
[O-]S(=O)(=O)[O-]
Isomeric SMILES
[O-]S(=O)(=O)[O-]
InChI
InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChIKey
QAOWNCQODCNURD-UHFFFAOYSA-L
Molfile

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

Calculated

Heavy atoms
5
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
0
TPSA (Ų)
80.3 computed here · PubChem 88.6
Formal charge
-2
XLogP3
-1.5 PubChem
Complexity
62 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Td of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • O66.62%
  • S33.38%

Isotope pattern

100%95.95296.9525.3%97.949

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
-1.34 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.41 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.8 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 96.06
  • log P ≤ 5 (Crippen): -1.34
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 4

Passes all four rules.

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Alfa Chemistry, LGC Standards, A2B Chem.

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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.