3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoic acid

• ChemBase ID: 33335
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: c1(nc2c(o1)cccc2)SCc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CSc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H11NO3S/c17-14(18)11-5-3-4-10(8-11)9-20-15-16-12-6-1-2-7-13(12)19-15/h1-8H,9H2,(H,17,18)
• InChIKey: WOXNQRUDMFQBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzoic acid
• Synonyms: 3-[(1,3-Benzoxazol-2-ylthio)methyl]benzoic acid

Database IDs

• MDL Number: MFCD08070342
• PubChem SID: 160996642
• PubChem CID: 6462819

CALCULATED PROPERTIES

• Acid pKa: 4.0350537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4347494
• LogD (pH = 7.4): 0.7719884
• Log P: 3.9106107
• Molar Refractivity: 76.8733 cm^3
• Polarizability: 30.660944 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false