1,3,2λ6-dioxathiane-2,2-dione

• ChemBase ID: 144967
• Molecular Formular: C3H6O4S
• Molecular Mass: 138.14234
• Monoisotopic Mass: 137.99867967
• SMILES: C1COS(=O)(=O)OC1
• Canonical SMILES: O=S1(=O)OCCCO1
• InChI: InChI=1S/C3H6O4S/c4-8(5)6-2-1-3-7-8/h1-3H2
• InChIKey: OQYOVYWFXHQYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,2λ^6-dioxathiane-2,2-dione
• IUPAC Traditional name: 1,3,2λ^6-dioxathiane-2,2-dione
• Synonyms: 1,3,2-Dioxathiane 2,2-dioxide; 1,3-Propanediol cyclic sulfate; 1,3,2-二氧硫杂环己烷-2,2-二氧化物; 1,3-丙二醇环硫酸酯

Database IDs

• CAS Number: 1073-05-8
• EC Number: 214-022-5
• MDL Number: MFCD00801144
• PubChem SID: 24870147; 162239179
• PubChem CID: 70623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.19719578
• LogD (pH = 7.4): -0.19719578
• Log P: -0.19719578
• Molar Refractivity: 25.6318 cm^3
• Polarizability: 11.325627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.)

Safety Information

• RTECS: TY4560000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C3H6O4S

DETAILS

Sigma Aldrich - 464163

Packaging
5 g in glass bottle