4-amino-3-hydroxybenzene-1-sulfonic acid

• ChemBase ID: 50689
• Molecular Formular: C6H7NO4S
• Molecular Mass: 189.18908
• Monoisotopic Mass: 189.00957871
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)O)O
• Canonical SMILES: Nc1ccc(cc1O)S(=O)(=O)O
• InChI: InChI=1S/C6H7NO4S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,8H,7H2,(H,9,10,11)
• InChIKey: HCEYSAVOFADVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxybenzene-1-sulfonic acid
• IUPAC Traditional name: 4-amino-3-hydroxybenzenesulfonic acid
• Synonyms: 4-Amino-3-hydroxybenzenesulfonic acid; 2-Hydroxy-4-sulphoaniline; 2-Amino-5-sulphophenol; 4-Amino-3-hydroxybenzenesulphonic acid 95+%

Database IDs

• CAS Number: 2592-14-5
• MDL Number: MFCD14560533
• PubChem SID: 162055452
• PubChem CID: 18398311

CALCULATED PROPERTIES

• Acid pKa: -3.524841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1750908
• LogD (pH = 7.4): -2.353789
• Log P: -0.20017847
• Molar Refractivity: 43.3618 cm^3
• Polarizability: 16.79883 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%