methyl 5-(methanesulfonylmethyl)furan-2-carboxylate

• ChemBase ID: 267716
• Molecular Formular: C8H10O5S
• Molecular Mass: 218.227
• Monoisotopic Mass: 218.02489442
• SMILES: S(=O)(=O)(Cc1oc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(o1)CS(=O)(=O)C
• InChI: InChI=1S/C8H10O5S/c1-12-8(9)7-4-3-6(13-7)5-14(2,10)11/h3-4H,5H2,1-2H3
• InChIKey: PAQNJRTUFCTIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(methanesulfonylmethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(methanesulfonylmethyl)furan-2-carboxylate
• Synonyms: methyl 5-(methanesulfonylmethyl)furan-2-carboxylate

Database IDs

• MDL Number: MFCD11557263
• PubChem SID: 164323626
• PubChem CID: 33778574

CALCULATED PROPERTIES

• Acid pKa: 15.955677
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4405847
• LogD (pH = 7.4): -0.4405847
• Log P: -0.4405847
• Molar Refractivity: 48.9427 cm^3
• Polarizability: 19.64784 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.585

Product Information

• Purity: 95%