3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid hydrate

• ChemBase ID: 85842
• Molecular Formular: C6H8N2O7S
• Molecular Mass: 252.20192
• Monoisotopic Mass: 252.00522161
• SMILES: S(=O)(=O)(c1cc(c(c(c1)[N+](=O)[O-])O)N)O.O
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)N)S(=O)(=O)O.O
• InChI: InChI=1S/C6H6N2O6S.H2O/c7-4-1-3(15(12,13)14)2-5(6(4)9)8(10)11;/h1-2,9H,7H2,(H,12,13,14);1H2
• InChIKey: HJASIPICABEOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-5-nitrobenzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 3-amino-4-hydroxy-5-nitrobenzenesulfonic acid hydrate
• Synonyms: 3-Amino-4-hydroxy-5-nitrobenzene-1-sulphonic acid hydrate

Database IDs

• CAS Number: 175278-60-1
• MDL Number: MFCD00277203
• PubChem SID: 162072958
• PubChem CID: 5712259

CALCULATED PROPERTIES

• Acid pKa: -4.165246
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.43229
• LogD (pH = 7.4): -3.1492608
• Log P: -0.27141258
• Molar Refractivity: 50.6865 cm^3
• Polarizability: 18.897535 Å^3
• Polar Surface Area: 146.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Warning: Harmful