1,1-dioxo-1λ6-thiolane-3-sulfonyl chloride

• ChemBase ID: 113448
• Molecular Formular: C4H7ClO4S2
• Molecular Mass: 218.67898
• Monoisotopic Mass: 217.94742838
• SMILES: S(=O)(=O)(C1CS(=O)(=O)CC1)Cl
• Canonical SMILES: O=S1(=O)CCC(C1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO4S2/c5-11(8,9)4-1-2-10(6,7)3-4/h4H,1-3H2
• InChIKey: AOAOPMCGCFWIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolane-3-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolane-3-sulfonyl chloride
• Synonyms: 1,1-Dioxo-tetrahydro-1-lambda*6*-thiophene-3-sulfonyl chloride; tetrahydrothiophene-3-sulfonyl chloride 1,1-dioxide; tetrahydro-3-thiophenesulfonyl chloride 1,1-dioxide

Database IDs

• CAS Number: 17115-47-8
• MDL Number: MFCD00195920
• PubChem SID: 162099254
• PubChem CID: 2772263

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1105152
• LogD (pH = 7.4): -1.1105152
• Log P: -1.1105152
• Molar Refractivity: 40.9018 cm^3
• Polarizability: 17.927786 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Partition Coefficient: -0.227
• Hydrophobicity(logP): -2.412

Product Information

• Purity: 95%; 95+%