3-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 91151
• Molecular Formular: C6H6O4S
• Molecular Mass: 174.17444
• Monoisotopic Mass: 173.99867967
• SMILES: S(=O)(=O)(c1cc(ccc1)O)O
• Canonical SMILES: Oc1cccc(c1)S(=O)(=O)O
• InChI: InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4,7H,(H,8,9,10)
• InChIKey: ZCLXQTGLKVQKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 3-hydroxybenzenesulfonic acid
• Synonyms: 3-Hydroxybenzenesulphonic acid

Database IDs

• CAS Number: 585-38-6
• MDL Number: MFCD08059552
• PubChem SID: 162077855
• PubChem CID: 11451

CALCULATED PROPERTIES

• Acid pKa: -2.587923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5259452
• LogD (pH = 7.4): -1.5363631
• Log P: 0.8505872
• Molar Refractivity: 38.6614 cm^3
• Polarizability: 15.625498 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful