5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoic acid

• ChemBase ID: 228479
• Molecular Formular: C13H10ClNO5S
• Molecular Mass: 327.7402
• Monoisotopic Mass: 326.99682111
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc(C(=O)O)c(cc1)O
• Canonical SMILES: Clc1ccccc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H10ClNO5S/c14-10-3-1-2-4-11(10)15-21(19,20)8-5-6-12(16)9(7-8)13(17)18/h1-7,15-16H,(H,17,18)
• InChIKey: VROYVGONLXWDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[(2-chlorophenyl)sulfamoyl]-2-hydroxybenzoic acid
• Synonyms: 5-(2-Chloro-phenylsulfamoyl)-2-hydroxy-benzoic acid

Database IDs

• CAS Number: 62547-09-5
• MDL Number: MFCD02696653
• PubChem SID: 164284389
• PubChem CID: 3854920

CALCULATED PROPERTIES

• Acid pKa: 2.4347136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.13143559
• LogD (pH = 7.4): -0.45224112
• Log P: 3.0689733
• Molar Refractivity: 76.9321 cm^3
• Polarizability: 30.145725 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.297

Product Information

• Purity: 95%