3-[(phenylsulfanyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 252224
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(c(cco1)CSc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1occc1CSc1ccccc1
• InChI: InChI=1S/C12H10O3S/c13-12(14)11-9(6-7-15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
• InChIKey: YCGOMTXSMKAZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(phenylsulfanyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 3-[(phenylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 3-[(phenylthio)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD08245265
• PubChem SID: 164308134
• PubChem CID: 9361740

CALCULATED PROPERTIES

• Acid pKa: 3.0907917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5608266
• LogD (pH = 7.4): -0.5227812
• Log P: 2.9399877
• Molar Refractivity: 63.1258 cm^3
• Polarizability: 24.014282 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.888

Product Information

• Purity: 95%