Name: 3,5-Bis(benzoyl)-1-methanesulfonyloxy-2-deoxy-2,2-difluororibose
SKU: 134877-43-3

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Basic Information

Molecular Structure:
CAS No.:	134877-43-3
Name:	3,5-Bis(benzoyl)-1-methanesulfonyloxy-2-deoxy-2,2-difluororibose
Article Data:	16

Formula:	C₂₀H₁₈F₂O₈S
Molecular Weight:	456.421
Synonyms:	3,5-Bis(benzoyl)-1-methanesulfonyloxy-2-deoxy-2,2-difluororibose;
EINECS:	1312995-182-4
Density:	1.46±0.1 g/cm3(Predicted)
Boiling Point:	588.4±50.0 °C(Predicted)
PSA:	113.58000
LogP:	3.48620

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Specification

The systematic name of 3,5-Bis(benzoyl)-1-methanesulfonyloxy-2-deoxy-2,2-difluororibose is [(2R,3R)-3-benzoyloxy-4,4-difluoro-2-hydroxy-5-methylsulfonyloxy-5-oxo-pentyl] benzoate. With the CAS registry number 134877-43-3, it is also named as β-D-erythro-Pentofuranose,2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate. In addition, its molecular formula is C₂₀H₁₈F₂O₈S and molecular weight is 456.41.

The other characteristics of 3,5-Bis(benzoyl)-1-methanesulfonyloxy-2-deoxy-2,2-difluororibose can be summarized as: (1)ACD/LogP: 5.79; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.79; (4)ACD/LogD (pH 7.4): 5.79; (5)ACD/BCF (pH 5.5): 14713.4; (6)ACD/BCF (pH 7.4): 14713.19; (7)ACD/KOC (pH 5.5): 33483.98; (8)ACD/KOC (pH 7.4): 33483.5; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 141.65 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 104.63 cm³; (15)Molar Volume: 325.8 cm³; (16)Polarizability: 41.48×10^-24cm³; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.449 g/cm³; (19)Flash Point: 314 °C; (20)Enthalpy of Vaporization: 93.33 kJ/mol; (21)Boiling Point: 595.6 °C at 760 mmHg; (22)Vapour Pressure: 4.94E-15 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CS(=O)(=O)OC(=O)C([C@@H]([C@@H](COC(=O)c1ccccc1)O)OC(=O)c2ccccc2)(F)F
(2)InChI: InChI=1/C20H18F2O9S/c1-32(27,28)31-19(26)20(21,22)16(30-18(25)14-10-6-3-7-11-14)15(23)12-29-17(24)13-8-4-2-5-9-13/h2-11,15-16,23H,12H2,1H3/t15-,16-/m1/s1
(3)InChIKey: VYKKVSRBRYUOLS-HZPDHXFCBH
(4)Std. InChI: InChI=1S/C20H18F2O9S/c1-32(27,28)31-19(26)20(21,22)16(30-18(25)14-10-6-3-7-11-14)15(23)12-29-17(24)13-8-4-2-5-9-13/h2-11,15-16,23H,12H2,1H3/t15-,16-/m1/s1
(5)Std. InChIKey: VYKKVSRBRYUOLS-HZPDHXFCSA-N