4-methyl-1,3,2λ6-dioxathiane-2,2-dione

• ChemBase ID: 138587
• Molecular Formular: C4H8O4S
• Molecular Mass: 152.16892
• Monoisotopic Mass: 152.01432974
• SMILES: CC1CCOS(=O)(=O)O1
• Canonical SMILES: CC1CCOS(=O)(=O)O1
• InChI: InChI=1S/C4H8O4S/c1-4-2-3-7-9(5,6)8-4/h4H,2-3H2,1H3
• InChIKey: KLXMOOWASHTDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3,2λ^6-dioxathiane-2,2-dione
• IUPAC Traditional name: 4-methyl-1,3,2λ^6-dioxathiane-2,2-dione
• Synonyms: 4-Methyl-1,3,2-dioxathiane 2,2-dioxide; 1,3-Butanediol cyclic sulfate; 4-甲基-1,3,2-二氧硫杂环己烷 2,2-二氧化物; 1,3-丁二醇环硫酸酯

Database IDs

• CAS Number: 4426-50-0
• MDL Number: MFCD00142517
• PubChem SID: 162232840
• PubChem CID: 20480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.21937925
• LogD (pH = 7.4): 0.21937925
• Log P: 0.21937925
• Molar Refractivity: 30.0506 cm^3
• Polarizability: 13.122 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C4H8O4S