Names and identifiers
- IUPAC name
- sulfite
- Synonyms
- SO3 2-, E221, Sulfite ion
+ 37 more
Sulfites, DTXSID4049791, CHEBI:17359, 15744271E9, Inorganic Sulfites, Sulfites, Inorganic, RefChem:889548, DTXCID1029750, CHEBI:26823, Sulphite, Sulfonate, Sulfite ions, Sulfite dianion, trioxosulfate(2-), sulfurous acid, ion(2-), CHEBI:33543, organosulfonate, sulfonates, organosulfonates, UNII-15744271E9, trioxidosulfate(2-), Sulfite (2-), organosulfonate oxoanion, Sulfiite (SO32-), organosulfonate oxoanions, hydridotrioxidosulfate(1-), Epitope ID:134837, SULFITE(2-), SULFITE (SO32-), CHEBI:33554, SHO3(-), SO3-2, [SHO3](-), BDBM50209222, AKOS032949886, SO3(2-), [SO3](2-)
- Molecular formula
- O3S-2
- Empirical formula
- O3S
- Molecular weight
- 80.07 g/mol
- Exact mass
- 79.95682
- CAS number
- 14265-45-3
- PubChem CID
- 1099
- Canonical SMILES
- [O-]S(=O)[O-]
- Isomeric SMILES
- [O-]S(=O)[O-]
- InChI
- InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2
- InChIKey
- LSNNMFCWUKXFEE-UHFFFAOYSA-L
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 4
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 3 computed here · PubChem 4
- Rotatable bonds
- 0
- TPSA (Ų)
- 63.2 computed here · PubChem 82.4
- Formal charge
- -2
- XLogP3
- -1.6 PubChem
- Complexity
- 18 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C3v of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- O59.95%
- S40.05%
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
- -1 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.3 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 5.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 80.06
- log P ≤ 5 (Crippen): -1
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 3
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: AKos Consulting & Solutions, RR Scientific, EvitaChem.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.