2,5-dimethyl 3-(chlorosulfonyl)thiophene-2,5-dicarboxylate

• ChemBase ID: 268190
• Molecular Formular: C8H7ClO6S2
• Molecular Mass: 298.72058
• Monoisotopic Mass: 297.93725762
• SMILES: c1(c(sc(c1)C(=O)OC)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(c(c1)S(=O)(=O)Cl)C(=O)OC
• InChI: InChI=1S/C8H7ClO6S2/c1-14-7(10)4-3-5(17(9,12)13)6(16-4)8(11)15-2/h3H,1-2H3
• InChIKey: WBSHFGSLQJTPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl 3-(chlorosulfonyl)thiophene-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl 3-(chlorosulfonyl)thiophene-2,5-dicarboxylate
• Synonyms: 2,5-dimethyl 3-(chlorosulfonyl)thiophene-2,5-dicarboxylate

Database IDs

• MDL Number: MFCD08694614
• PubChem SID: 164324100
• PubChem CID: 16639124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9718236
• LogD (pH = 7.4): 1.9718236
• Log P: 1.9718236
• Molar Refractivity: 60.9768 cm^3
• Polarizability: 24.351038 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.143

Product Information

• Purity: 95%