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97614-42-1

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Basic Information
CAS No.: 97614-42-1
Name: 2-(1'-Imidazoylsulfonyl)-1,3,5-tri-O-benzoyl-alpha-D-ribofuranose
Article Data: 1
Molecular Structure:
Molecular Structure of 97614-42-1 (2-(1'-Imidazoylsulfonyl)-1,3,5-tri-O-benzoyl-alpha-D-ribofuranose)
Formula: C29H24N2O10S
Molecular Weight: 592.583
Synonyms: 2-(1'-Imidazoylsulfonyl)-1,3,5-tri-O-benzoyl-alpha-D-ribofuranose;
Density: 1.42 g/cm3
Boiling Point: 749.9 ºC at 760 mmHg
Flash Point: 407.3 ºC
PSA: 157.70000
LogP: 4.10650
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Specification

The 2-(1'-Imidazoylsulfonyl)-1,3,5-tri-O-benzoyl-alpha-D-ribofuranose, with its CAS registry number 97614-42-1, has the IUPAC name of (3,5-dibenzoyloxy-4-imidazol-1-ylsulfonyloxyoxolan-2-yl)methyl benzoate. With the chemical formula of C29H24N2O10S, it could also be called as 1,2,5-Tri-O-benzoyl-2-(1'-imidazoylsulfonyl)-a-D-ribofuranose.

The physical properties of this chemical are as below: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 3; (3)#H bond acceptors: 12; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 13; (6)Polar Surface Area: 157.7; (7)Index of Refraction: 1.639; (8)Molar Refractivity: 149.72 cm3; (9)Molar Volume: 416 cm3; (10)Polarizability: 59.35×10-24 cm3; (11)Surface Tension: 57.9 dyne/cm; (12)Density: 1.42 g/cm3; (13)Flash Point: 407.3 °C; (14)Enthalpy of Vaporization: 109.3 kJ/mol; (15)Boiling Point: 749.9 °C at 760 mmHg; (16)Vapour Pressure: 2.27E-22 mmHg at 25°C; (17)Exact Mass: 592.115166; (18)MonoIsotopic Mass: 592.115166; (19)Topological Polar Surface Area: 158; (20)Heavy Atom Count: 42; (21)Complexity: 1030.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)OC(=O)C3=CC=CC=C3)OS(=O)(=O)N4C=CN=C4)OC(=O)C5=CC=CC=C5
(2)InChI: InChI=1S/C29H24N2O10S/c32-26(20-10-4-1-5-11-20)37-18-23-24(39-27(33)21-12-6-2-7-13-21)25(41-42(35,36)31-17-16-30-19-31)29(38-23)40-28(34)22-14-8-3-9-15-22/h1-17,19,23-25,29H,18H2
(3)InChIKey: DHQMZEQWPVIFFR-UHFFFAOYSA-N