4-amino-3-hydroxybenzene-1-sulfonamide

• ChemBase ID: 125033
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)O)N
• Canonical SMILES: Nc1ccc(cc1O)S(=O)(=O)N
• InChI: InChI=1S/C6H8N2O3S/c7-5-2-1-4(3-6(5)9)12(8,10)11/h1-3,9H,7H2,(H2,8,10,11)
• InChIKey: YIGBNEDFDIDTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-hydroxybenzenesulfonamide
• Synonyms: 4-amino-3-hydroxybenzenesulfonamide

Database IDs

• CAS Number: 3588-76-9
• MDL Number: MFCD00466318
• PubChem SID: 162219386
• PubChem CID: 77139

CALCULATED PROPERTIES

• Acid pKa: 9.137463
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5537135
• LogD (pH = 7.4): -0.5610373
• Log P: -0.55321467
• Molar Refractivity: 44.8972 cm^3
• Polarizability: 17.445742 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true