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

• ChemBase ID: 228677
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)C
• InChI: InChI=1S/C15H14ClNO5S/c1-17(13-5-3-4-6-14(13)22-2)23(20,21)10-7-8-12(16)11(9-10)15(18)19/h3-9H,1-2H3,(H,18,19)
• InChIKey: UNBLJHPTUZXJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478381
• PubChem SID: 164284587
• PubChem CID: 3818240

CALCULATED PROPERTIES

• Acid pKa: 2.7393718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09545154
• LogD (pH = 7.4): -0.70995635
• Log P: 2.7885435
• Molar Refractivity: 86.3111 cm^3
• Polarizability: 33.877796 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.814

Product Information

• Purity: 95%