2-({5-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl}sulfanyl)acetic acid

• ChemBase ID: 235078
• Molecular Formular: C15H11ClN2O5S2
• Molecular Mass: 398.84124
• Monoisotopic Mass: 397.97979114
• SMILES: S(=O)(=O)(Nc1c(Cl)cccc1)c1cc2nc(oc2cc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1oc2c(n1)cc(cc2)S(=O)(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C15H11ClN2O5S2/c16-10-3-1-2-4-11(10)18-25(21,22)9-5-6-13-12(7-9)17-15(23-13)24-8-14(19)20/h1-7,18H,8H2,(H,19,20)
• InChIKey: FSOHVUYTPPUSFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[(2-chlorophenyl)sulfamoyl]-1,3-benzoxazol-2-yl}sulfanyl)acetic acid
• Synonyms: [(5-{[(2-chlorophenyl)amino]sulfonyl}-1,3-benzoxazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06337053
• PubChem SID: 164290988
• PubChem CID: 2120350

CALCULATED PROPERTIES

• Acid pKa: 3.3421385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7476614
• LogD (pH = 7.4): -0.54447675
• Log P: 2.890692
• Molar Refractivity: 92.8245 cm^3
• Polarizability: 37.94838 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.21

Product Information

• Purity: 95%