4-chloro-1,1-dioxo-1$l^{6}-thiolane-3-sulfonyl chloride

• ChemBase ID: 74793
• Molecular Formular: C4H6Cl2O4S2
• Molecular Mass: 253.12404
• Monoisotopic Mass: 251.90845603
• SMILES: S1(=O)(=O)CC(Cl)C(C1)S(=O)(=O)Cl
• Canonical SMILES: ClC1CS(=O)(=O)CC1S(=O)(=O)Cl
• InChI: InChI=1S/C4H6Cl2O4S2/c5-3-1-11(7,8)2-4(3)12(6,9)10/h3-4H,1-2H2
• InChIKey: MGAGGUDFPOFTNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,1-dioxo-1$l^{6}-thiolane-3-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-1,1-dioxo-1$l^{6}-thiolane-3-sulfonyl chloride
• Synonyms: 4-Chloro-1,1-dioxotetrahydrothiophene-3-sulphonyl chloride

Database IDs

• MDL Number: MFCD06641496
• PubChem SID: 162039711
• PubChem CID: 13679978

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44621804
• LogD (pH = 7.4): -0.44621804
• Log P: -0.44621804
• Molar Refractivity: 44.6363 cm^3
• Polarizability: 19.880577 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive