2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 260922
• Molecular Formular: C14H12O5S
• Molecular Mass: 292.30708
• Monoisotopic Mass: 292.04054448
• SMILES: c1(c(occ1)CSc1c(C(=O)O)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccoc1CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O5S/c1-18-14(17)9-6-7-19-11(9)8-20-12-5-3-2-4-10(12)13(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: HDMUVDBJZYXSFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({[3-(methoxycarbonyl)furan-2-yl]methyl}sulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD10491154
• PubChem SID: 164316832
• PubChem CID: 17494580

CALCULATED PROPERTIES

• Acid pKa: 3.3996487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6996473
• LogD (pH = 7.4): -0.6154473
• Log P: 2.7875571
• Molar Refractivity: 75.3051 cm^3
• Polarizability: 28.493746 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.521

Product Information

• Purity: 95%