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

• ChemBase ID: 74789
• Molecular Formular: C4H7ClO5S2
• Molecular Mass: 234.67838
• Monoisotopic Mass: 233.942343
• SMILES: S1(=O)(=O)CC(O)C(C1)S(=O)(=O)Cl
• Canonical SMILES: OC1CS(=O)(=O)CC1S(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO5S2/c5-12(9,10)4-2-11(7,8)1-3(4)6/h3-4,6H,1-2H2
• InChIKey: VQTMWFFLLVODHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,1-dioxo-1$l^{6}-thiolane-3-sulfonyl chloride; 4-hydroxy-1,1-dioxo-1λ^6-thiolane-3-sulfonyl chloride
• IUPAC Traditional name: 4-hydroxy-1,1-dioxo-1$l^{6}-thiolane-3-sulfonyl chloride; 4-hydroxy-1,1-dioxo-1λ^6-thiolane-3-sulfonyl chloride
• Synonyms: 1,1-Dioxido-4-hydroxytetrahydrothiophene-3-sulphonyl chloride; 3-(Chlorosulphonyl)-1,1-dioxido-4-hydroxytetrahydrothiophene; 4-Hydroxytetrahydrothiophene-3-sulphonyl chloride 1,1-dioxide; 4-hydroxy-1,1-dioxo-1$l^{6}-thiolane-3-sulfonyl chloride

Database IDs

• CAS Number: 106508-20-7
• MDL Number: MFCD00195962
• PubChem SID: 162039707
• PubChem CID: 4914839

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.8008105
• Log P: -1.8008099
• Molar Refractivity: 41.5853 cm^3
• Polarizability: 18.651917 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.263373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8008099

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -2.401

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%