b-D-Glucopyranose, 1,6-anhydro-,2-(4-methylbenzenesulfonate) supplier

Name
1,6-Anhydro-2-O-p-toluenesulfonyl-b-D-glucopyranose
EINECS
CAS No. 3868-05-1
Article Data7
CAS DataBase
Density 1.557 g/cm³
Solubility
Melting Point 117-118°C
Formula C₁₃H₁₆O₇S
Boiling Point 549.12 °C at 760 mmHg
Molecular Weight 316.332
Flash Point 285.898 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Levoglucosan,2-p-toluenesulfonate (7CI,8CI);1,6-Anhydro-2-O-p-toluenesulfonyl-b-D-glucopyranose;
PSA 110.67000
LogP 0.62660

b-D-Glucopyranose, 1,6-anhydro-,2-(4-methylbenzenesulfonate) Specification

The b-D-Glucopyranose, 1, 6-anhydro-, 2-(4-methylbenzenesulfonate), with the CAS registry number 3868-05-1, is also known as 1, 6-Anhydro-2-O-p-toluenesulfonyl-b-D-glucopyranose. This chemical's molecular formula is C₁₃H₁₆O₇S and molecular weight is 316.33. What's more, its systematic name is (1R, 2S, 3S, 4R, 5R)-2, 3-Dihydroxy-6, 8-dioxabicyclo[3.2.1]oct-4-yl 4-methylbenzenesulfonate .

Physical properties about b-D-Glucopyranose, 1, 6-anhydro-, 2-(4-methylbenzenesulfonate) are: (1)ACD/LogP: 0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 131; (8)ACD/KOC (pH 7.4): 131; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 110.67 Å²; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 72.076 cm³; (15)Molar Volume: 203.197 cm³; (16)Polarizability: 28.573×10^-24 cm³; (17)Surface Tension: 70.054 dyne/cm; (18)Density: 1.557 g/cm³; (19)Flash Point: 285.898 °C; (20)Enthalpy of Vaporization: 87.225 kJ/mol; (21)Boiling Point: 549.12 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(O[C@@H]2[C@@H](O)[C@H](O)[C@@H]1O[C@H]2OC1)c3ccc(cc3)C
(2) InChI: InChI=1/C13H16O7S/c1-7-2-4-8(5-3-7)21(16,17)20-12-11(15)10(14)9-6-18-13(12)19-9/h2-5,9-15H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1
(3) InChIKey: SLBPXGGBTQVDQH-UJPOAAIJBK

Product Name

1,6-Anhydro-2-O-p-toluenesulfonyl-b-D-glucopyranose

b-D-Glucopyranose, 1,6-anhydro-,2-(4-methylbenzenesulfonate) Specification

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