N-(4-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-5-sulfonamide

• ChemBase ID: 230190
• Molecular Formular: C13H9ClN2O3S2
• Molecular Mass: 340.80516
• Monoisotopic Mass: 339.97431184
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C13H9ClN2O3S2/c14-8-1-3-9(4-2-8)16-21(17,18)10-5-6-12-11(7-10)15-13(20)19-12/h1-7,16H,(H,15,20)
• InChIKey: KJWXTVJPBJYXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-5-sulfonamide
• Synonyms: 2-Mercapto-benzooxazole-5-sulfonic acid (4-chloro-phenyl)-amide

Database IDs

• MDL Number: MFCD03152748
• PubChem SID: 164286100
• PubChem CID: 2345477

CALCULATED PROPERTIES

• Acid pKa: 6.6622496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.161309
• LogD (pH = 7.4): 2.3186104
• Log P: 3.1890326
• Molar Refractivity: 81.8432 cm^3
• Polarizability: 33.658638 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.276

Product Information

• Purity: 95%