3-[(5-chloro-2-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228527
• Molecular Formular: C14H12ClNO5S
• Molecular Mass: 341.76678
• Monoisotopic Mass: 341.01247117
• SMILES: S(=O)(=O)(Nc1cc(ccc1OC)Cl)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1cccc(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H12ClNO5S/c1-21-13-6-5-10(15)8-12(13)16-22(19,20)11-4-2-3-9(7-11)14(17)18/h2-8,16H,1H3,(H,17,18)
• InChIKey: YQDPTWMHFIPKCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(5-chloro-2-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(5-Chloro-2-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02706754
• PubChem SID: 164284437
• PubChem CID: 2320986

CALCULATED PROPERTIES

• Acid pKa: 3.7432766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7958963
• LogD (pH = 7.4): -1.1583445
• Log P: 2.5648675
• Molar Refractivity: 81.4144 cm^3
• Polarizability: 32.02169 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.548

Product Information

• Purity: 95%