2-(1,1-dioxo-1λ6-thiolan-3-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 309795
• Molecular Formular: C6H11ClO4S2
• Molecular Mass: 246.73214
• Monoisotopic Mass: 245.97872851
• SMILES: S1(=O)(=O)CC(CCS(=O)(=O)Cl)CC1
• Canonical SMILES: ClS(=O)(=O)CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H11ClO4S2/c7-13(10,11)4-2-6-1-3-12(8,9)5-6/h6H,1-5H2
• InChIKey: RZKLKQRKAJQACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)ethanesulfonyl chloride
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)ethanesulfonyl chloride

Database IDs

• MDL Number: MFCD10035252

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7421439
• LogD (pH = 7.4): -0.7421439
• Log P: -0.7421439
• Molar Refractivity: 50.875 cm^3
• Polarizability: 21.531036 Å^3
• Polar Surface Area: 68.28 Å^2