2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate

C28H23Cl2F6NO5S — CID 11319855

IUPAC2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C28H23Cl2F6NO5S/c1-17-2-5-22(6-3-17)43(39,40)42-10-8-26(19-4-7-23(29)24(30)15-19)16-37(9-11-41-26)25(38)18-12-20(27(31,32)33)14-21(13-18)28(34,35)36/h2-7,12-15H,8-11,16H2,1H3/t26-/m0/s1
InChIKeyWQLUAGHRCRYGPK-SANMLTNESA-N
MW670.46 g/mol
LogP7.50
Rot. Bonds7

About 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate

2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 11319855) has the molecular formula C28H23Cl2F6NO5S and a molecular weight of 670.46 g/mol. Its IUPAC name is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID11319855
Molecular FormulaC28H23Cl2F6NO5S
Molecular Weight670.46 g/mol
Exact Mass669.06
IUPAC Name2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)cc1
InChIInChI=1S/C28H23Cl2F6NO5S/c1-17-2-5-22(6-3-17)43(39,40)42-10-8-26(19-4-7-23(29)24(30)15-19)16-37(9-11-41-26)25(38)18-12-20(27(31,32)33)14-21(13-18)28(34,35)36/h2-7,12-15H,8-11,16H2,1H3/t26-/m0/s1
InChIKeyWQLUAGHRCRYGPK-SANMLTNESA-N
XLogP7.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.46
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate (CID 11319855) is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCO2)cc1.
What is the InChIKey of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is WQLUAGHRCRYGPK-SANMLTNESA-N. The full InChI is InChI=1S/C28H23Cl2F6NO5S/c1-17-2-5-22(6-3-17)43(39,40)42-10-8-26(19-4-7-23(29)24(30)15-19)16-37(9-11-41-26)25(38)18-12-20(27(31,32)33)14-21(13-18)28(34,35)36/h2-7,12-15H,8-11,16H2,1H3/t26-/m0/s1.
What are the key properties of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 670.46 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11319855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).