5-({[(2-fluorophenyl)methyl]sulfanyl}methyl)furan-2-carboxylic acid

• ChemBase ID: 35648
• Molecular Formular: C13H11FO3S
• Molecular Mass: 266.2880432
• Monoisotopic Mass: 266.04129343
• SMILES: c1(oc(cc1)CSCc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1CSCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H11FO3S/c14-11-4-2-1-3-9(11)7-18-8-10-5-6-12(17-10)13(15)16/h1-6H,7-8H2,(H,15,16)
• InChIKey: RSESNYYJKLUSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(2-fluorophenyl)methyl]sulfanyl}methyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-({[(2-fluorophenyl)methyl]sulfanyl}methyl)furan-2-carboxylic acid
• Synonyms: 5-{[(2-Fluorobenzyl)thio]methyl}-2-furoic acid

Database IDs

• MDL Number: MFCD12027321
• PubChem SID: 160998955
• PubChem CID: 3244640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7328768
• LogD (pH = 7.4): -0.36964512
• Log P: 3.0895948
• Molar Refractivity: 68.1103 cm^3
• Polarizability: 25.58855 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1149933

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false