4-amino-3-chlorobenzene-1-sulfonamide

• ChemBase ID: 285282
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)Cl)N
• Canonical SMILES: Nc1ccc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C6H7ClN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11)
• InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-chlorobenzenesulfonamide
• Synonyms: 4-amino-3-chlorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01565841
• PubChem SID: 180670813
• PubChem CID: 1502014

CALCULATED PROPERTIES

• Acid pKa: 10.286501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35437712
• LogD (pH = 7.4): 0.35389584
• Log P: 0.3543953
• Molar Refractivity: 47.7211 cm^3
• Polarizability: 18.730392 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.313

Product Information

• Purity: 95%