methyl 5-chloro-3-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase ID: 28496
• Molecular Formular: C6H4Cl2O4S2
• Molecular Mass: 275.12956
• Monoisotopic Mass: 273.89280597
• SMILES: c1(c(sc(c1)Cl)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C6H4Cl2O4S2/c1-12-6(9)5-3(14(8,10)11)2-4(7)13-5/h2H,1H3
• InChIKey: GDKPWFMFFKPATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-3-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3-(chlorosulfonyl)thiophene-2-carboxylate
• Synonyms: Methyl 5-chloro-3-(chlorosulfonyl)thiophene-2-carboxylate; methyl 5-chloro-3-(chlorosulfonyl)-2-thiophenecarboxylate

Database IDs

• CAS Number: 158439-31-7
• MDL Number: MFCD09032981
• PubChem SID: 160991803
• PubChem CID: 10869516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6059477
• LogD (pH = 7.4): 2.6059477
• Log P: 2.6059477
• Molar Refractivity: 53.1321 cm^3
• Polarizability: 21.83446 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false