AG00BFH1

200000-59-5 | (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

AG00BFH1

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CAS Number	200000-59-5
Catalog Number	AG00BFH1(AGN-PC-0QR0SC)
Chemical Name	(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate
IUPAC Name	(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid
InChI	InChI=1S/C20H18F7NO2.C7H8O3S/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,8-11,17-18,28H,6-7H2,1H3;2-5H,1H3,(H,8,9,10)/t11-,17+,18-;/m1./s1
InChI Key	SQSDKFVTNMLFGV-YNXGUESPSA-N
MDL Number	MFCD13183777
Molecular Formula	C27H26F7NO5S
Molecular Weight	609.5529
SMILES	FC1=CC=C([C@@H]2NCCO[C@@H]2O[C@@H](C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)C)C=C1.O=S(C4=CC=C(C)C=C4)(O)=O
Synonyms	200000-59-5, (2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate, AK-93572, C27H26F7NO5S, SCHEMBL3592591, CTK4E2999, DTXSID30469085, SQSDKFVTNMLFGV-YNXGUESPSA-N, BCP07703, 0283AB, ANW-54236, MFCD13183777, AKOS015999500, GS-2607, ST2402238, TC-142981, FT-0697943, (2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-m, (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine; 4-methylbenzene-1-sulfonic acid, 2-(R)-(1-(R)-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(S)-(4-fluorophenyl)morpholine TsOH, 2-(R)-(1-(R)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(S)-(4-fluorophenyl)morpholine TsOH, 321125-96-6, 4-Methylbenzene-1-sulfonic acid--(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine (1/1), Morpholine,2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,(2R,3S)-, 4-methylbenzenesulfonate, ETHYLBENZENESULFONATE, ACN-040797, CID11592498, CID 11592498, (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid, (2R,3S)-2-[(1R)-l-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-morpholine 4-methylbenzenesulfonate,

Complexity	733
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	609.142g/mol
Formal Charge	0
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	609.556g/mol
Monoisotopic Mass	609.142g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	93.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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