CAS 200000-59-5

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Also known as: 200000-59-5, (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid, (2r,3s)-2-[(1r)-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, Schembl3592591, Dtxsid30469085

Molecular Formula

C₂₇H₂₆F₇NO₅S

Molecular Weight

609.6 g/mol

InChI Key

SQSDKFVTNMLFGV-YNXGUESPSA-N

1 2D Structure

CAS 200000-59-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic acid

2.1.2 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

2.1.3 InChI Key

SQSDKFVTNMLFGV-YNXGUESPSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(NCCO2)C3=CC=C(C=C3)F

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](NCCO2)C3=CC=C(C=C3)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 200000-59-5

2. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine;4-methylbenzenesulfonic Acid

3. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

4. (2r,3s)-2-((1r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine 4-methylbenzenesulfonate

5. Schembl3592591

6. Dtxsid30469085

7. Amy32561

8. Bcp07703

9. Mfcd13183777

10. Akos015999500

11. Gs-2607

12. Cs-0162596

13. (2r,3s)-2-((r)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine4-methylbenzenesulfonate

14. (2r,3s)-2-[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine; 4-methylbenzene-1-sulfonic Acid

15. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)-ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

16. 2-(r)-(1-(r)-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(s)-(4-fluorophenyl)morpholine Tsoh

17. 321125-96-6

18. 4-methylbenzene-1-sulfonic Acid--(2r,3s)-2-{(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholine (1/1)

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₆F₇NO₅S
Molecular Weight	609.6 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	5
Exact Mass	609.14199124 g/mol
Monoisotopic Mass	609.14199124 g/mol
Topological Polar Surface Area	93.2 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	733
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2