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

• ChemBase ID: 230071
• Molecular Formular: C14H12N2O4S2
• Molecular Mass: 336.38608
• Monoisotopic Mass: 336.02384887
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)S)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C14H12N2O4S2/c1-19-10-4-2-9(3-5-10)16-22(17,18)11-6-7-13-12(8-11)15-14(21)20-13/h2-8,16H,1H3,(H,15,21)
• InChIKey: GJJYIQJJIOIBKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03042005
• PubChem SID: 164285981
• PubChem CID: 2384727

CALCULATED PROPERTIES

• Acid pKa: 6.6975455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4016736
• LogD (pH = 7.4): 1.6254933
• Log P: 2.4273167
• Molar Refractivity: 83.5016 cm^3
• Polarizability: 34.30327 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%