2,4-dimethyl 5-(chlorosulfonyl)-3-methylthiophene-2,4-dicarboxylate

• ChemBase ID: 229446
• Molecular Formular: C9H9ClO6S2
• Molecular Mass: 312.74716
• Monoisotopic Mass: 311.95290769
• SMILES: c1(c(c(c(s1)C(=O)OC)C)C(=O)OC)S(=O)(=O)Cl
• Canonical SMILES: COC(=O)c1sc(c(c1C)C(=O)OC)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO6S2/c1-4-5(7(11)15-2)9(18(10,13)14)17-6(4)8(12)16-3/h1-3H3
• InChIKey: YITRJBAARVGBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-(chlorosulfonyl)-3-methylthiophene-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-(chlorosulfonyl)-3-methylthiophene-2,4-dicarboxylate
• Synonyms: 5-Chlorosulfonyl-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester

Database IDs

• MDL Number: MFCD03656352
• PubChem SID: 164285356
• PubChem CID: 3755375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5188015
• LogD (pH = 7.4): 2.5188015
• Log P: 2.5188015
• Molar Refractivity: 65.3938 cm^3
• Polarizability: 26.076036 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%