CAS No.153004-31-0,(7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	153004-31-0
Name:	(7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol
Article Data:	15

Formula:	C₃₂H₄₇F₅O₂S
Molecular Weight:	590.782
Synonyms:	Fulvestrant intermediate N-1 (VI)
Density:	1.159 g/cm³
Boiling Point:	622.105 °C at 760 mmHg
Flash Point:	330.037 °C
PSA:	65.76000
LogP:	9.66710

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Specification

The (7α,17β)-7-{[9-(4,4,5,5,5-Pentafluoropentyl)thio]nonyl}eatra-1,3,5(10)-triene-3,17-diol is an organic compound with the formula C₃₂H₄₇F₅O₂S. The systematic name of this chemical is (7α,8ξ,9ξ,14ξ,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfanyl]nonyl}estra-1,3,5(10)-triene-3,17-diol. And the CAS registry number of this chemical is 153004-31-0. Besides, its molecular weight is 590.7714.

Physical properties about (7α,17β)-7-{[9-(4,4,5,5,5-Pentafluoropentyl)thio]nonyl}eatra-1,3,5(10)-triene-3,17-diol are: (1)ACD/LogP: 10.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10; (4)ACD/LogD (pH 7.4): 10; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7077474; (8)ACD/KOC (pH 7.4): 7068303; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 65.76 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 153.175 cm³; (15)Molar Volume: 509.594 cm³; (16)Polarizability: 60.723×10^-24 cm³; (17)Surface Tension: 38.011 dyne/cm; (18)Density: 1.159 g/cm³; (19)Flash Point: 330.037 °C; (20)Enthalpy of Vaporization: 96.888 kJ/mol; (21)Boiling Point: 622.105 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26?,27?,28+,29?,30+/m1/s1
(2)InChIKey: BVAUHWMMAVAPFK-TUQRKZLWBE
(3)Std. InChI: InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26?,27?,28+,29?,30+/m1/s1
(4)Std. InChIKey: BVAUHWMMAVAPFK-TUQRKZLWSA-N