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Name |
Phenyl 4,6-o-benzylidene-1-thio-beta-d-glucopyranoside |
EINECS | N/A |
CAS No. | 87508-17-6 | Density | 1.397 g/cm3 |
PSA | 93.45000 | LogP | 2.33960 |
Solubility | N/A | Melting Point |
185 °C |
Formula | C19H20O5S | Boiling Point | 581.153 °C at 760 mmHg |
Molecular Weight | 360.431 | Flash Point | 305.271 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
β-D-Glucopyranoside, phenyl 4,6-O-(phenylmethylene)-1-thio-;(4aR,6S,7R,8R,8aS)-2-Phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol; |
Article Data | 39 |
The Phenyl 4,6-o-benzylidene-1-thio-beta-d-glucopyranoside with CAS registry number of 87508-17-6 is also known as β-D-Glucopyranoside, phenyl 4,6-O-(phenylmethylene)-1-thio-. The systematic name is (4aR,6S,7R,8R,8aS)-2-Phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol. It belongs to product categories of Glycosyl Donors; Biochemistry; Glucose; Sugars; Thioglycosides. In addition, the formula is C19H20O5S and the molecular weight is 360.42.
Physical properties about Phenyl 4,6-o-benzylidene-1-thio-beta-d-glucopyranoside are: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.865; (4)ACD/LogD (pH 7.4): 2.865; (5)ACD/BCF (pH 5.5): 88.64; (6)ACD/BCF (pH 7.4): 88.64; (7)ACD/KOC (pH 5.5): 862.433; (8)ACD/KOC (pH 7.4): 862.426; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.666; (13)Molar Refractivity: 95.969 cm3; (14)Molar Volume: 257.978 cm3; (15)Surface Tension: 65.603 dyne/cm; (16)Density: 1.397 g/cm3; (17)Flash Point: 305.271 °C; (18)Enthalpy of Vaporization: 91.42 kJ/mol; (19)Boiling Point: 581.153 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. SMILES: c1ccc(cc1)C2OC[C@@H]3[C@@H](O2)[C@@H]([C@H]([C@@H](O3)Sc4ccccc4)O)O
2. InChI: InChI=1/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14-,15-,16-,17-,18?,19+/m1/s1
3. InChIKey: BDNIQCYVYFGHSI-LELVVPQVBC
4. Std. InChI: InChI=1S/C19H20O5S/c20-15-16(21)19(25-13-9-5-2-6-10-13)23-14-11-22-18(24-17(14)15)12-7-3-1-4-8-12/h1-10,14-21H,11H2/t14-,15-,16-,17-,18?,19+/m1/s1
5. Std. InChIKey: BDNIQCYVYFGHSI-LELVVPQVSA-N