4-methyl-1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride

• ChemBase ID: 77431
• Molecular Formular: C5H7ClO4S2
• Molecular Mass: 230.68968
• Monoisotopic Mass: 229.94742838
• SMILES: S1(=O)(=O)CC(=C(C1)S(=O)(=O)Cl)C
• Canonical SMILES: CC1=C(CS(=O)(=O)C1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClO4S2/c1-4-2-11(7,8)3-5(4)12(6,9)10/h2-3H2,1H3
• InChIKey: NLGRNCWNXPERJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride; 4-methyl-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride; 4-methyl-1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonyl chloride
• Synonyms: 2,5-Dihydro-1,1-dioxo-4-methyl-1H-thiophene-3-sulphonyl chloride; 4-methyl-2,5-dihydro-3-thiophenesulfonyl chloride 1,1-dioxide

Database IDs

• MDL Number: MFCD09262255
• PubChem SID: 162042303
• PubChem CID: 14321013

CALCULATED PROPERTIES

• Acid pKa: 11.089704
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81852096
• LogD (pH = 7.4): -0.81860846
• Log P: -0.81851983
• Molar Refractivity: 46.6906 cm^3
• Polarizability: 19.470356 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive