4-chloro-3-methanesulfonamidobenzoic acid

• ChemBase ID: 265823
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1Cl)C
• Canonical SMILES: Clc1ccc(cc1NS(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C8H8ClNO4S/c1-15(13,14)10-7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12)
• InChIKey: SPCBMHGUHKLVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 4-chloro-3-methanesulfonamidobenzoic acid
• Synonyms: 4-chloro-3-methanesulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD09808307
• PubChem SID: 164321733
• PubChem CID: 20278676

CALCULATED PROPERTIES

• Acid pKa: 3.9817705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9199837
• LogD (pH = 7.4): -2.6474543
• Log P: 0.60801256
• Molar Refractivity: 54.8022 cm^3
• Polarizability: 21.88694 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 1.169

Product Information

• Purity: 95%