3-amino-N-(2-chlorophenyl)-4-hydroxybenzene-1-sulfonamide

• ChemBase ID: 229530
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(c(cc1)O)N
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C12H11ClN2O3S/c13-9-3-1-2-4-11(9)15-19(17,18)8-5-6-12(16)10(14)7-8/h1-7,15-16H,14H2
• InChIKey: NFHCNVOHBVCEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-chlorophenyl)-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(2-chlorophenyl)-4-hydroxybenzenesulfonamide
• Synonyms: 3-Amino-N-(2-chloro-phenyl)-4-hydroxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704645
• PubChem SID: 164285440
• PubChem CID: 3725514

CALCULATED PROPERTIES

• Acid pKa: 8.762523
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.931927
• LogD (pH = 7.4): 1.9150571
• Log P: 1.9324645
• Molar Refractivity: 74.3763 cm^3
• Polarizability: 28.872845 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.881

Product Information

• Purity: 95%