(4S,5S)-4,5-bis(chloromethyl)-1,3,2λ6-dioxathiolane-2,2-dione

• ChemBase ID: 167051
• Molecular Formular: C4H6Cl2O4S
• Molecular Mass: 221.05904
• Monoisotopic Mass: 219.93638503
• SMILES: S1(=O)(=O)O[C@@H]([C@H](O1)CCl)CCl
• Canonical SMILES: ClC[C@H]1OS(=O)(=O)O[C@@H]1CCl
• InChI: InChI=1S/C4H6Cl2O4S/c5-1-3-4(2-6)10-11(7,8)9-3/h3-4H,1-2H2/t3-,4-/m1/s1
• InChIKey: RIWLWZZVVQCXJG-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-4,5-bis(chloromethyl)-1,3,2λ^6-dioxathiolane-2,2-dione
• IUPAC Traditional name: (4S,5S)-4,5-bis(chloromethyl)-1,3,2λ^6-dioxathiolane-2,2-dione
• Synonyms: (4S,5S)-4,5-Bis(chloromethyl)-1,3,2-dioxathiolane 2,2-dioxide; (4S-trans)-4,5-Bis(chloromethyl)-1,3,2-dioxathiolane 2,2-dioxide; (2S,3S)-1,4-Dichlorobutane-diol Sulfate

Database IDs

• CAS Number: 190850-76-1
• PubChem SID: 162261184
• PubChem CID: 11127834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1913583
• LogD (pH = 7.4): 1.1913583
• Log P: 1.1913583
• Molar Refractivity: 38.7934 cm^3
• Polarizability: 17.026001 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid