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

• ChemBase ID: 249895
• Molecular Formular: C12H14O3S
• Molecular Mass: 238.30276
• Monoisotopic Mass: 238.06636531
• SMILES: c1(C(=O)O)c(SCC2OCCC2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCC1CCCO1
• InChI: InChI=1S/C12H14O3S/c13-12(14)10-5-1-2-6-11(10)16-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
• InChIKey: JSIXPZCPPOPSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07325396
• PubChem SID: 164305805
• PubChem CID: 4962780

CALCULATED PROPERTIES

• Log P: 2.4179494
• Molar Refractivity: 64.531 cm^3
• Polarizability: 24.8829 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4094398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3394051
• LogD (pH = 7.4): -0.9825608

PROPERTIES

Physical Property

• Melting Point: 80 - 81°C
• Hydrophobicity(logP): 2.03

Product Information

• Purity: 95%