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

• ChemBase ID: 230211
• Molecular Formular: C13H9ClN2O3S2
• Molecular Mass: 340.80516
• Monoisotopic Mass: 339.97431184
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NS(=O)(=O)c1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C13H9ClN2O3S2/c14-8-2-1-3-9(6-8)16-21(17,18)10-4-5-12-11(7-10)15-13(20)19-12/h1-7,16H,(H,15,20)
• InChIKey: NMPQXUOXRPCYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478358
• PubChem SID: 164286121
• PubChem CID: 3816254

CALCULATED PROPERTIES

• Acid pKa: 6.6463656
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1603234
• LogD (pH = 7.4): 2.2839718
• Log P: 3.1890326
• Molar Refractivity: 81.8432 cm^3
• Polarizability: 33.667522 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 4.276

Product Information

• Purity: 95%