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

• ChemBase ID: 233909
• Molecular Formular: C15H11NO3S
• Molecular Mass: 285.31774
• Monoisotopic Mass: 285.04596422
• SMILES: c1(nc2c(o1)cccc2)SCc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1CSc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H11NO3S/c17-14(18)11-6-2-1-5-10(11)9-20-15-16-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,17,18)
• InChIKey: UIUXINYILGLYBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04636900
• PubChem SID: 164289819
• PubChem CID: 3845617

CALCULATED PROPERTIES

• Acid pKa: 3.8336644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.240916
• LogD (pH = 7.4): 0.6640092
• Log P: 3.9106107
• Molar Refractivity: 76.8733 cm^3
• Polarizability: 30.661232 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.565

Product Information

• Purity: 95%