methyl 5-[(benzenesulfonyl)methyl]furan-2-carboxylate

• ChemBase ID: 234805
• Molecular Formular: C13H12O5S
• Molecular Mass: 280.29638
• Monoisotopic Mass: 280.04054448
• SMILES: S(=O)(=O)(Cc1oc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(o1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H12O5S/c1-17-13(14)12-8-7-10(18-12)9-19(15,16)11-5-3-2-4-6-11/h2-8H,9H2,1H3
• InChIKey: ZBQTVMXADXLQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(benzenesulfonyl)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(benzenesulfonyl)methyl]furan-2-carboxylate
• Synonyms: methyl 5-[(phenylsulfonyl)methyl]-2-furoate

Database IDs

• CAS Number: 91903-72-9
• MDL Number: MFCD00099050
• PubChem SID: 164290715
• PubChem CID: 2118778

CALCULATED PROPERTIES

• Acid pKa: 13.313746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6739414
• LogD (pH = 7.4): 1.6739409
• Log P: 1.6739414
• Molar Refractivity: 68.4713 cm^3
• Polarizability: 27.260006 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%