3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate supplier

Name
3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate
EINECS
CAS No. 21170-34-3
Article Data2
CAS DataBase
Density 1.42 g/cm³
Solubility
Melting Point 147-149 °C
Formula C₂₇H₃₃BrO₅S
Boiling Point 645.9 °C at 760 mmHg
Molecular Weight 549.52
Flash Point 344.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (8S,9S,10R,13R,14S,17S)-17-[2-(4-bromophenyl)sulfonyloxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;17-[2-(4-bromophenyl)sulfonyloxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;
PSA 85.89000
LogP 6.95240

3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate Specification

This chemical is called 3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate, and its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]4-bromobenzenesulfonate. With the molecular formula of C₂₇H₃₃BrO₅S, its molecular weight is 549.52. The CAS registry number of this chemical is 21170-34-3.

Other characteristics of the 3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate can be summarised as followings: (1)ACD/LogP: 5.83; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 85.89 Å²; (7)Index of Refraction: 1.611; (8)Molar Refractivity: 133.95 cm³; (9)Molar Volume: 385.4 cm³; (10)Polarizability: 53.1×10^-24cm³; (11)Surface Tension: 56.5 dyne/cm; (12)Density: 1.42 g/cm³; (13)Flash Point: 344.4 °C; (14)Enthalpy of Vaporization: 95.27 kJ/mol; (15)Boiling Point: 645.9 °C at 760 mmHg; (16)Vapour Pressure: 1.43E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc(cc1)S(=O)(=O)OCC(=O)[C@H]2CC[C@H]3[C@H]5[C@H](CC[C@]23C)[C@@]4(/C(=C\C(=O)CC4)CC5)C
2.InChI: InChI=1/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
3.InChIKey: ZQNARVKYKGBJES-YNHSGCSHBP

Product Name

3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate

3,20-Dioxopregn-4-en-21-yl 4-bromobenzenesulfonate Specification

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