ethyl 5-(chlorosulfonyl)-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 306470
• Molecular Formular: C12H11ClO5S
• Molecular Mass: 302.73074
• Monoisotopic Mass: 302.00157213
• SMILES: c1(c(c2c(o1)ccc(S(=O)(=O)Cl)c2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C12H11ClO5S/c1-3-17-12(14)11-7(2)9-6-8(19(13,15)16)4-5-10(9)18-11/h4-6H,3H2,1-2H3
• InChIKey: MCRIOEPKQVGQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 5-(chlorosulfonyl)-3-methyl-1-benzofuran-2-carboxylate
• Synonyms: ethyl 5-(chlorosulfonyl)-3-methyl-1-benzofuran-2-carboxylate

Database IDs

• CAS Number: 1173083-97-0
• MDL Number: MFCD12827457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8723798
• LogD (pH = 7.4): 2.8723798
• Log P: 2.8723798
• Molar Refractivity: 70.7859 cm^3
• Polarizability: 28.85027 Å^3
• Polar Surface Area: 73.58 Å^2