methyl 4-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase ID: 271077
• Molecular Formular: C6H5ClO4S2
• Molecular Mass: 240.6845
• Monoisotopic Mass: 239.93177832
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1scc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO4S2/c1-11-6(8)5-2-4(3-12-5)13(7,9)10/h2-3H,1H3
• InChIKey: RONRQCJBNJJOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(chlorosulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 4-(chlorosulfonyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD17977064
• PubChem SID: 164326987
• PubChem CID: 13425718

CALCULATED PROPERTIES

• Acid pKa: 19.396235
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8359072
• LogD (pH = 7.4): 1.8359072
• Log P: 1.8359072
• Molar Refractivity: 49.1674 cm^3
• Polarizability: 19.785599 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%