methyl 4-(chlorosulfonyl)-5-methylfuran-2-carboxylate

• ChemBase ID: 281503
• Molecular Formular: C7H7ClO5S
• Molecular Mass: 238.64548
• Monoisotopic Mass: 237.970272
• SMILES: c1(S(=O)(=O)Cl)cc(oc1C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H7ClO5S/c1-4-6(14(8,10)11)3-5(13-4)7(9)12-2/h3H,1-2H3
• InChIKey: RADATWVEONYXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)-5-methylfuran-2-carboxylate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)-5-methylfuran-2-carboxylate
• Synonyms: methyl 4-(chlorosulfonyl)-5-methyl-2-furoate

Database IDs

• MDL Number: MFCD12913284
• PubChem SID: 180667034
• PubChem CID: 13090074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1828338
• LogD (pH = 7.4): 1.1828338
• Log P: 1.1828338
• Molar Refractivity: 49.8181 cm^3
• Polarizability: 19.740114 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.186

Product Information

• Purity: 95%