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

• ChemBase ID: 77429
• Molecular Formular: C5H7ClO4S2
• Molecular Mass: 230.68968
• Monoisotopic Mass: 229.94742838
• SMILES: S1(=O)(=O)C=C(C)C(C1)S(=O)(=O)Cl
• Canonical SMILES: CC1=CS(=O)(=O)CC1S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClO4S2/c1-4-2-11(7,8)3-5(4)12(6,9)10/h2,5H,3H2,1H3
• InChIKey: VZBHRKUDEXFDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 112161-65-6
• MDL Number: MFCD09863871
• PubChem SID: 162042301
• PubChem CID: 13679982

CALCULATED PROPERTIES

• Acid pKa: 12.75435
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5509892
• LogD (pH = 7.4): -0.5509911
• Log P: -0.55098915
• Molar Refractivity: 45.0939 cm^3
• Polarizability: 19.471832 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive