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

• ChemBase ID: 228468
• Molecular Formular: C14H12ClNO5S
• Molecular Mass: 341.76678
• Monoisotopic Mass: 341.01247117
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C14H12ClNO5S/c1-21-12-5-3-2-4-11(12)16-22(19,20)13-8-9(14(17)18)6-7-10(13)15/h2-8,16H,1H3,(H,17,18)
• InChIKey: JCOHBJPHMWCXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(2-methoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02699249
• PubChem SID: 164284378
• PubChem CID: 2310678

CALCULATED PROPERTIES

• Acid pKa: 3.7915123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82189846
• LogD (pH = 7.4): -1.3373355
• Log P: 2.5648675
• Molar Refractivity: 81.4144 cm^3
• Polarizability: 32.061016 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%