Bisulfite
Athanor · official
HO3S- · 81.07 g/mol
IUPAC name: hydrogen sulfite
Also called hydrogen sulfite, E222
Names and identifiers
- IUPAC name
- hydrogen sulfite
- Synonyms
- hydrogen sulfite, E222, Hydrogen sulfite
+ 37 more
hydrogensulfite, Bisulphite, Hydrosulfite anion, HSO3-, Hydrogen sulfite(1-), OJ9787WBLU, CHEBI:17137, RefChem:147076, Sulfite, hydrogen, sulfonic acid, bisulfite ion, SULFUROUS ACID, ION(1-), Sulfite LYE, Sulfite (HSO3)-, Sulfite (HSO3 1-), Sulfonsaeure, sulphonic acid, acide sulfonique, hydrogensulfite(1-), monohydrogentrioxosulfate, HSHO3, HSO3, hydrogentrioxosulfate(IV), hydrogentrioxosulfate(1-), UNII-OJ9787WBLU, hydridohydroxidodioxidosulfur, hydroxidodioxidosulfate(1-), hydrogen(trioxidosulfate)(1-), [SHO2(OH)], CHEMBL1794637, DTXSID5075311, SCHEMBL13531212, SCHEMBL13685309, BDBM26991, CHEBI:29214, HSO3(-), [SO2(OH)](-)
- Molecular formula
- HO3S-
- Empirical formula
- HO3S
- Molecular weight
- 81.07 g/mol
- Exact mass
- 80.96464
- CAS number
- 15181-46-1
- PubChem CID
- 104748
- Canonical SMILES
- OS(=O)[O-]
- Isomeric SMILES
- OS(=O)[O-]
- InChI
- InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1
- InChIKey
- LSNNMFCWUKXFEE-UHFFFAOYSA-M
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Bisulphites, aqueous solutions are light colored liquids. They can cause severe burns to skin, eyes and mucous membranes. The material is noncombustible. If available, obtain the technical name of the material from the shipping papers and contact CHEMTREC, 800-424-9300 for specific response information.[1]
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 4
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 1
- H-bond acceptors
- 2 computed here · PubChem 4
- Rotatable bonds
- 0
- TPSA (Ų)
- 60.4 computed here · PubChem 79.6
- Formal charge
- -1
- XLogP3
- -1 PubChem
- Complexity
- 24 PubChem
- Stereocenters
- 0 defined, 1 undefinedCIP: S2: undefined
- Double-bond geometry
- None specified
- Point group
- Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- H1.24%
- O59.20%
- S39.55%
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
- -0.66 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.07 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.63 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 81.07
- log P ≤ 5 (Crippen): -0.66
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 2
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.
First aid
- Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: Refer to the "General First Aid" section. Specific First Aid: For corrosives, in case of contact, immediately flush skin or eyes with running water for at least 30 minutes. Additional flushing may be required. (ERG, 2024)[1]
Safety data sheets on the supplier’s page: J&H Chemical Co.,ltd, BOC Sciences, MuseChem.
Always read the supplier’s safety data sheet before working with it.
Spectra
- MS-MSHuman Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive) · Human Metabolome Database (HMDB) (Quattro_QQQ · Positive)
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]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]Human Metabolome Database (HMDB) · Linked only · 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.