1,1-dioxo-1λ6-thiane-4-sulfonyl chloride

• ChemBase ID: 265840
• Molecular Formular: C5H9ClO4S2
• Molecular Mass: 232.70556
• Monoisotopic Mass: 231.96307845
• SMILES: S(=O)(=O)(C1CCS(=O)(=O)CC1)Cl
• Canonical SMILES: O=S1(=O)CCC(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H9ClO4S2/c6-12(9,10)5-1-3-11(7,8)4-2-5/h5H,1-4H2
• InChIKey: VVMQCBWGPRBGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiane-4-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiane-4-sulfonyl chloride
• Synonyms: 1,1-dioxo-1$l^{6}-thiane-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD14705863
• PubChem SID: 164321750
• PubChem CID: 47002530

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0505555
• LogD (pH = 7.4): -1.0505555
• Log P: -1.0505555
• Molar Refractivity: 46.1808 cm^3
• Polarizability: 19.726467 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -3.081

Product Information

• Purity: 95%