CAS No.953787-54-7,Lansoprazole sulfone N-oxide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	953787-54-7
Name:	Lansoprazole sulfone N-oxide
Article Data:	3

Formula:	C₁₆H₁₄F₃N₃O₄S
Molecular Weight:	401.366
Synonyms:	2-[[[3-Methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]sulfonyl]-1H-benzimidazole;
Density:	1.532 g/cm³
Melting Point:	224-226°C
Boiling Point:	654.605 °C at 760 mmHg
Flash Point:	349.693 °C
PSA:	105.89000
LogP:	4.29560

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Specification

The Lansoprazole sulfone N-oxide, with the CAS registry number 953787-54-7, is also known as 2-[[[3-Methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]sulfonyl]-1H-benzimidazole. This chemical's molecular formula is C₁₆H₁₄F₃N₃O₄S and molecular weight is 401.36. What's more, its systematic name is 2-({[3-Methyl-1-oxido-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl}sulfonyl)-1H-benzimidazole.

Physical properties of Lansoprazole sulfone N-oxide are: (1)ACD/LogP: 2.395; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.40; (4)ACD/LogD (pH 7.4): 2.39; (5)ACD/BCF (pH 5.5): 38.92; (6)ACD/BCF (pH 7.4): 38.15; (7)ACD/KOC (pH 5.5): 478.40; (8)ACD/KOC (pH 7.4): 468.94; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 105.89 Å²; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 90.655 cm³; (15)Molar Volume: 262.037 cm³; (16)Polarizability: 35.938×10^-24cm³; (17)Surface Tension: 49.55 dyne/cm ; (18)Density: 1.532 g/cm³; (19)Flash Point: 349.693 °C; (20)Enthalpy of Vaporization: 96.415 kJ/mol; (21)Boiling Point: 654.605 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(cc[n+](c1CS(=O)(=O)c2[nH]c3ccccc3n2)[O-])OCC(F)(F)F
(2)Std. InChI: InChI=1S/C16H14F3N3O4S/c1-10-13(22(23)7-6-14(10)26-9-16(17,18)19)8-27(24,25)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)
(3)Std. InChIKey: RQCPAMTYJRPELQ-UHFFFAOYSA-N