methyl 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylate

• ChemBase ID: 82368
• Molecular Formular: C13H11ClO4S2
• Molecular Mass: 330.80704
• Monoisotopic Mass: 329.97872851
• SMILES: S(=O)(=O)(c1csc(c1C)C(=O)OC)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)c1scc(c1C)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H11ClO4S2/c1-8-11(7-19-12(8)13(15)18-2)20(16,17)10-5-3-9(14)4-6-10/h3-7H,1-2H3
• InChIKey: QYCQNXGCCPPUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(4-chlorobenzenesulfonyl)-3-methylthiophene-2-carboxylate
• Synonyms: methyl 4-[(4-chlorophenyl)sulphonyl]-3-methylthiophene-2-carboxylate; methyl 4-[(4-chlorophenyl)sulfonyl]-3-methylthiophene-2-carboxylate

Database IDs

• CAS Number: 175137-60-7
• MDL Number: MFCD00067876
• PubChem SID: 162069487
• PubChem CID: 2778437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9619048
• LogD (pH = 7.4): 3.9619048
• Log P: 3.9619048
• Molar Refractivity: 78.3514 cm^3
• Polarizability: 31.239664 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%