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

• ChemBase ID: 122593
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(oc(cc1)CSc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C12H10O3S/c13-12(14)11-7-6-9(15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
• InChIKey: VCYCOVZXZLKXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(phenylsulfanyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(phenylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-((phenylthio)methyl)furan-2-carboxylic acid; 5-[(phenylthio)methyl]-2-furoic acid

Database IDs

• CAS Number: 79504-96-4
• MDL Number: MFCD06803197
• PubChem SID: 162216946
• PubChem CID: 4642000

CALCULATED PROPERTIES

• Acid pKa: 3.1149561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34732857
• LogD (pH = 7.4): -0.7551643
• Log P: 2.7040813
• Molar Refractivity: 63.1573 cm^3
• Polarizability: 24.014982 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%