1,3,2λ6-dioxathiolane-2,2-dione

• ChemBase ID: 149606
• Molecular Formular: C2H4O4S
• Molecular Mass: 124.11576
• Monoisotopic Mass: 123.98302961
• SMILES: C1COS(=O)(=O)O1
• Canonical SMILES: O=S1(=O)OCCO1
• InChI: InChI=1S/C2H4O4S/c3-7(4)5-1-2-6-7/h1-2H2
• InChIKey: ZPFAVCIQZKRBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,2λ^6-dioxathiolane-2,2-dione
• IUPAC Traditional name: 1,3,2λ^6-dioxathiolane-2,2-dione
• Synonyms: 1,3,2-Dioxathiolane 2,2-dioxide; 1,3,2-Dioxathiolane 2,2-dioxide; 1,3,2-二噁唑噻吩-2,2-二氧化物

Database IDs

• CAS Number: 1072-53-3
• MDL Number: MFCD00221769
• PubChem SID: 162243769; 24870755
• PubChem CID: 14075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2571555
• LogD (pH = 7.4): -0.2571555
• Log P: -0.2571555
• Molar Refractivity: 20.7664 cm^3
• Polarizability: 9.541921 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-97 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C2H4O4S

DETAILS

Sigma Aldrich - 471690

Packaging
5 g in glass bottle