4,5-dimethyl (4R,5R)-2,2-dioxo-1,3,2λ6-dioxathiolane-4,5-dicarboxylate

• ChemBase ID: 145325
• Molecular Formular: C6H8O8S
• Molecular Mass: 240.18792
• Monoisotopic Mass: 239.99398822
• SMILES: COC(=O)[C@H]1[C@@H](OS(=O)(=O)O1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1OS(=O)(=O)O[C@H]1C(=O)OC
• InChI: InChI=1S/C6H8O8S/c1-11-5(7)3-4(6(8)12-2)14-15(9,10)13-3/h3-4H,1-2H3/t3-,4-/m1/s1
• InChIKey: YZPCWPMIVKWDOZ-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl (4R,5R)-2,2-dioxo-1,3,2λ^6-dioxathiolane-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl (4R,5R)-2,2-dioxo-1,3,2λ^6-dioxathiolane-4,5-dicarboxylate
• Synonyms: (-)-Dimethyl 2,3-O-sulfonyl-L-tartrate; Dimethyl L-tartrate cycl-sulfate; Dimethyl (4R,5R)-1,3,2-dioxathiolane-4,5-dicarboxylate 2,2-dioxide; (-)-2,3-O-磺酰基-L-酒石酸二甲酯; L-酒石酸环硫酸二甲酯; (4R,5R)-1,3,2-二噁硫烷-4,5-二羧酸二甲酯 2,2-二氧化物

Database IDs

• CAS Number: 117470-90-3
• MDL Number: MFCD00077752
• PubChem SID: 162239531; 24867637
• PubChem CID: 2733291

CALCULATED PROPERTIES

• Acid pKa: 14.107076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35215488
• LogD (pH = 7.4): -0.35215497
• Log P: -0.5854882
• Molar Refractivity: 41.9644 cm^3
• Polarizability: 18.686085 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71 °C(lit.)
• Optical Rotation: [α]20/D -73°, c = 2 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H8O8S

DETAILS

Sigma Aldrich - 441015

Packaging
1 g in glass bottle