5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid

• ChemBase ID: 228508
• Molecular Formular: C15H14ClNO4S
• Molecular Mass: 339.79396
• Monoisotopic Mass: 339.03320661
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)N(Cc1ccccc1)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C15H14ClNO4S/c1-17(10-11-5-3-2-4-6-11)22(20,21)12-7-8-14(16)13(9-12)15(18)19/h2-9H,10H2,1H3,(H,18,19)
• InChIKey: OZKYTVRFQCGZKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-(Benzyl-methyl-sulfamoyl)-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD02720436
• PubChem SID: 164284418
• PubChem CID: 2380525

CALCULATED PROPERTIES

• Acid pKa: 2.7408676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32091355
• LogD (pH = 7.4): -0.4856673
• Log P: 3.0127294
• Molar Refractivity: 84.6829 cm^3
• Polarizability: 33.15944 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.17

Product Information

• Purity: 95%