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134877-42-2

Basic Information
CAS No.: 134877-42-2
Name: a-D-erythro-Pentofuranose,2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate
Article Data: 17
Cas Database
Molecular Structure:
Molecular Structure of 134877-42-2 (a-D-erythro-Pentofuranose,2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate)
Formula: C20H18F2O8S
Molecular Weight: 456.421
Synonyms: 3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-1-O-(methylsulfonyl)-D-erythro-pentofuranose;
EINECS: 603-878-9
Density: 1.464 g/cm3
Melting Point: N/A
Boiling Point: 588.439 °C at 760 mmHg
Flash Point: 309.677 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 113.58000
LogP: 3.48620
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The 2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate-1-methanesulfonate, with the CAS registry number 134877-42-2, is also known as D-erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate. It belongs to the product categories of Antineoplastic Drug, Difluorine Nucleoside Analog. This chemical's molecular formula is C20H18O8SF2 and molecular weight is 456.41. What's more, its systematic name is called 3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-1-O-(methylsulfonyl)-D-erythro-pentofuranose.

Physical properties about 2-Deoxy-2,2-difluoro-D-ribofuranose-3,5-dibenzoate-1-methanesulfonate are: (1)ACD/LogP: 4.542; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.54; (4)ACD/LogD (pH 7.4): 4.54; (5)ACD/BCF (pH 5.5): 1667.33; (6)ACD/BCF (pH 7.4): 1667.33; (7)ACD/KOC (pH 5.5): 7045.63; (8)ACD/KOC (pH 7.4): 7045.63; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 113.58 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 102.664 cm3; (15)Molar Volume: 311.728 cm3; (16)Polarizability: 40.699×10-24 cm3; (17)Surface Tension: 54.86 dyne/cm; (18)Density: 1.464 g/cm3; (19)Flash Point: 309.677 °C; (20)Enthalpy of Vaporization: 87.839 kJ/mol; (21)Boiling Point: 588.439 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: FC2(F)[C@H](OC(=O)c1ccccc1)[C@H](OC2OS(=O)(=O)C)COC(=O)c3ccccc3
(2) InChI: InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19?/m1/s1
(3) InChIKey: LIAQHZDWFACWFK-QNRNLVPOSA-N