4-chloro-3-(methylsulfamoyl)benzoic acid

• ChemBase ID: 233733
• Molecular Formular: C8H8ClNO4S
• Molecular Mass: 249.67142
• Monoisotopic Mass: 248.98625642
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C8H8ClNO4S/c1-10-15(13,14)7-4-5(8(11)12)2-3-6(7)9/h2-4,10H,1H3,(H,11,12)
• InChIKey: VFIQUWGBANQKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(methylsulfamoyl)benzoic acid
• Synonyms: 4-chloro-3-[(methylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 1429-44-3
• MDL Number: MFCD03423703
• PubChem SID: 164289643
• PubChem CID: 851354

CALCULATED PROPERTIES

• Acid pKa: 3.794255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6432472
• LogD (pH = 7.4): -2.207688
• Log P: 1.0645802
• Molar Refractivity: 55.1736 cm^3
• Polarizability: 21.87621 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%