methyl 3-chloro-4-methanesulfonylthiophene-2-carboxylate

• ChemBase ID: 82452
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: S(=O)(=O)(c1csc(c1Cl)C(=O)OC)C
• Canonical SMILES: COC(=O)c1scc(c1Cl)S(=O)(=O)C
• InChI: InChI=1S/C7H7ClO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,1-2H3
• InChIKey: VQLZEASKJWEKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-methanesulfonylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-chloro-4-methanesulfonylthiophene-2-carboxylate
• Synonyms: methyl 3-chloro-4-(methylsulphonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-76-0
• MDL Number: MFCD00067936
• PubChem SID: 162069571
• PubChem CID: 3727800

CALCULATED PROPERTIES

• Acid pKa: 18.881365
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3339573
• LogD (pH = 7.4): 1.3339573
• Log P: 1.3339573
• Molar Refractivity: 53.7816 cm^3
• Polarizability: 21.619593 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true