5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoic acid

• ChemBase ID: 228480
• Molecular Formular: C13H10ClNO5S
• Molecular Mass: 327.7402
• Monoisotopic Mass: 326.99682111
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)O)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H10ClNO5S/c14-8-1-3-9(4-2-8)15-21(19,20)10-5-6-12(16)11(7-10)13(17)18/h1-7,15-16H,(H,17,18)
• InChIKey: JSSWUGKMGVSLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoic acid
• Synonyms: 5-(4-Chloro-phenylsulfamoyl)-2-hydroxy-benzoic acid

Database IDs

• CAS Number: 62547-11-9
• MDL Number: MFCD02699974
• PubChem SID: 164284390
• PubChem CID: 2087048

CALCULATED PROPERTIES

• Acid pKa: 2.4347398
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.13064644
• LogD (pH = 7.4): -0.5125543
• Log P: 3.0689733
• Molar Refractivity: 76.9321 cm^3
• Polarizability: 30.129278 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%