(2R,3R)-3-(methanesulfonyloxy)butan-2-yl methanesulfonate

• ChemBase ID: 140381
• Molecular Formular: C6H14O6S2
• Molecular Mass: 246.30176
• Monoisotopic Mass: 246.02318017
• SMILES: C[C@H]([C@@H](C)OS(=O)(=O)C)OS(=O)(=O)C
• Canonical SMILES: C[C@H]([C@H](OS(=O)(=O)C)C)OS(=O)(=O)C
• InChI: InChI=1S/C6H14O6S2/c1-5(11-13(3,7)8)6(2)12-14(4,9)10/h5-6H,1-4H3/t5-,6-/m1/s1
• InChIKey: WRAXODRAAIYKAW-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(methanesulfonyloxy)butan-2-yl methanesulfonate
• IUPAC Traditional name: (2R,3R)-3-(methanesulfonyloxy)butan-2-yl methanesulfonate
• Synonyms: (2R,3R)-Butanediol dimesylate; (2R,3R)-Butanediol bis(methanesulfonate); (2R,3R)-丁二醇二甲磺酸酯; (2R,3R)-丁二醇双(甲磺酸酯)

Database IDs

• MDL Number: MFCD09265156
• PubChem SID: 162234625; 24885635
• PubChem CID: 71310405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5032006
• LogD (pH = 7.4): -0.5032006
• Log P: -0.5032006
• Molar Refractivity: 48.8962 cm^3
• Polarizability: 21.777626 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-125 °C
• Optical Rotation: [α]22/D +2°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H14O6S2

DETAILS

Sigma Aldrich - 681369

Packaging
1 g in glass bottle