5-chloro-2-methanesulfonamidobenzoic acid

• ChemBase ID: 266074
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)NS(=O)(=O)C
• InChI: InChI=1S/C8H8ClNO4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: MSJXONVQCMKJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methanesulfonamidobenzoic acid
• IUPAC Traditional name: 5-chloro-2-methanesulfonamidobenzoic acid
• Synonyms: 5-chloro-2-methanesulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD09047192
• PubChem SID: 164321984
• PubChem CID: 16774789

CALCULATED PROPERTIES

• Acid pKa: 3.340436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5354233
• LogD (pH = 7.4): -2.7942824
• Log P: 0.60801256
• Molar Refractivity: 54.8022 cm^3
• Polarizability: 21.868721 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.359

Product Information

• Purity: 95%