4-{[(1-carboxyethyl)sulfanyl]methyl}-5-methylfuran-2-carboxylic acid

• ChemBase ID: 13997
• Molecular Formular: C10H12O5S
• Molecular Mass: 244.26428
• Monoisotopic Mass: 244.04054448
• SMILES: c1(cc(oc1C)C(=O)O)CSC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)SCc1cc(oc1C)C(=O)O
• InChI: InChI=1S/C10H12O5S/c1-5-7(3-8(15-5)10(13)14)4-16-6(2)9(11)12/h3,6H,4H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: ZFVUVKOGJFBIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-carboxyethyl)sulfanyl]methyl}-5-methylfuran-2-carboxylic acid
• IUPAC Traditional name: 4-{[(1-carboxyethyl)sulfanyl]methyl}-5-methylfuran-2-carboxylic acid
• Synonyms: 4-{[(1-Carboxyethyl)sulfanyl]methyl}-5-methyl-2-furoic acid

Database IDs

• MDL Number: MFCD00490603
• PubChem SID: 160977304
• PubChem CID: 2883783

CALCULATED PROPERTIES

• Acid pKa: 3.0795498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.170994
• LogD (pH = 7.4): -4.9892793
• Log P: 1.4970791
• Molar Refractivity: 59.0764 cm^3
• Polarizability: 22.397015 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false