N-(2-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-6-sulfonamide

• ChemBase ID: 230115
• Molecular Formular: C13H9ClN2O3S2
• Molecular Mass: 340.80516
• Monoisotopic Mass: 339.97431184
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc2oc(nc2cc1)S
• Canonical SMILES: Sc1nc2c(o1)cc(cc2)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C13H9ClN2O3S2/c14-9-3-1-2-4-10(9)16-21(17,18)8-5-6-11-12(7-8)19-13(20)15-11/h1-7,16H,(H,15,20)
• InChIKey: CLCSMCQRGWEMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-6-sulfonamide
• IUPAC Traditional name: N-(2-chlorophenyl)-2-sulfanyl-1,3-benzoxazole-6-sulfonamide
• Synonyms: 2-Mercapto-benzooxazole-6-sulfonic acid (2-chloro-phenyl)-amide

Database IDs

• MDL Number: MFCD03147280
• PubChem SID: 164286025
• PubChem CID: 1242521

CALCULATED PROPERTIES

• Acid pKa: 6.502653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1494915
• LogD (pH = 7.4): 2.3351142
• Log P: 3.1890326
• Molar Refractivity: 81.8432 cm^3
• Polarizability: 33.675636 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.716

Product Information

• Purity: 95%