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149809-43-8

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Basic Information
CAS No.: 149809-43-8
Name: (5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester
Article Data: 9
Cas Database
Molecular Structure:
Molecular Structure of 149809-43-8 ((5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester)
Formula: C21H21F2N3O4S
Molecular Weight: 449.478
Synonyms: (5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester;
EINECS: 1308068-626-2
Density: 1.40 g/cm3
Melting Point: 100-102°C
Boiling Point: 608.1 °C at 760 mmHg
Flash Point: 321.6 °C
PSA: 91.69000
LogP: 4.28300
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Specification

The (5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester, with the CAS registry number 149809-43-8, is also known as (5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester. This chemical's molecular formula is C21H21F2N3O4S and molecular weight is 449.47. Its systematic name is called 2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-4-({[(4-methylphenyl)sulfonyl]oxy}methyl)-1-(1H-1,2,4-triazol-1-yl)-D-threo-pentitol.

Physical properties of (5R-cis)-Toluene-4-sulfonic acid 5-(2,4-difluorophenyl)-5-(1H-1,2,4-triazol-1-yl)methyltetrahydrofuran-3-ylmethyl ester: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.29; (6)ACD/BCF (pH 7.4): 27.39; (7)ACD/KOC (pH 5.5): 370.78; (8)ACD/KOC (pH 7.4): 372.06; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.615; (13)Molar Refractivity: 111.81 cm3; (14)Molar Volume: 320.1 cm3; (15)Surface Tension: 48.9 dyne/cm; (16)Density: 1.4 g/cm3; (17)Flash Point: 321.6 °C; (18)Enthalpy of Vaporization: 90.36 kJ/mol; (19)Boiling Point: 608.1 °C at 760 mmHg; (20)Vapour Pressure: 9.85E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC[C@H]1C[C@@](OC1)(c2ccc(F)cc2F)Cn3ncnc3)c4ccc(cc4)C
(2)InChI: InChI=1/C21H21F2N3O4S/c1-15-2-5-18(6-3-15)31(27,28)30-11-16-9-21(29-10-16,12-26-14-24-13-25-26)19-7-4-17(22)8-20(19)23/h2-8,13-14,16H,9-12H2,1H3/t16-,21-/m0/s1
(3)InChIKey: DFWVLCJRFGIRAK-KKSFZXQIBP