2-[(furan-2-ylmethyl)sulfanyl]benzoic acid

• ChemBase ID: 251888
• Molecular Formular: C12H10O3S
• Molecular Mass: 234.271
• Monoisotopic Mass: 234.03506518
• SMILES: c1(C(=O)O)c(SCc2occc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCc1ccco1
• InChI: InChI=1S/C12H10O3S/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-7H,8H2,(H,13,14)
• InChIKey: MFGQQJWRQXYPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-furylmethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD00447498
• PubChem SID: 164307798
• PubChem CID: 8893269

CALCULATED PROPERTIES

• Acid pKa: 3.399704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.696223
• LogD (pH = 7.4): -0.6189103
• Log P: 2.7840803
• Molar Refractivity: 63.2798 cm^3
• Polarizability: 24.011246 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.552

Product Information

• Purity: 95%