sodium 3-hydroxybenzene-1-sulfonate

• ChemBase ID: 55440
• Molecular Formular: C6H5NaO4S
• Molecular Mass: 196.15627
• Monoisotopic Mass: 195.98062392
• SMILES: c1ccc(cc1O)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Oc1cccc(c1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H6O4S.Na/c7-5-2-1-3-6(4-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1
• InChIKey: SYGMNXFMNIFZLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-hydroxybenzene-1-sulfonate
• IUPAC Traditional name: sodium 3-hydroxybenzenesulfonate
• Synonyms: Sodium 3-hydroxybenzenesulfonate

Database IDs

• MDL Number: MFCD00464504
• PubChem SID: 162060203
• PubChem CID: 23667568

CALCULATED PROPERTIES

• Acid pKa: -2.587923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5259452
• LogD (pH = 7.4): -1.5363631
• Log P: 0.8505872
• Molar Refractivity: 37.5397 cm^3
• Polarizability: 15.530931 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false