4-chloro-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 241558
• Molecular Formular: C7H8ClNO3S
• Molecular Mass: 221.66132
• Monoisotopic Mass: 220.9913418
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)OC)N
• Canonical SMILES: COc1cc(Cl)ccc1S(=O)(=O)N
• InChI: InChI=1S/C7H8ClNO3S/c1-12-6-4-5(8)2-3-7(6)13(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: ZKVAHGNYNOAZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-2-methoxybenzenesulfonamide
• Synonyms: 4-chloro-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11647455
• PubChem SID: 164297468
• PubChem CID: 43132238

CALCULATED PROPERTIES

• Acid pKa: 9.156213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0255651
• LogD (pH = 7.4): 1.01897
• Log P: 1.02565
• Molar Refractivity: 49.4839 cm^3
• Polarizability: 20.124323 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.945

Product Information

• Purity: 95%