2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate

C28H22Cl3F6NO5S — CID 11422642

IUPAC2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl3F6NO5S/c29-21-2-4-22(5-3-21)44(40,41)43-9-7-26(18-1-6-23(30)24(31)15-18)16-38(8-10-42-26)25(39)13-17-11-19(27(32,33)34)14-20(12-17)28(35,36)37/h1-6,11-12,14-15H,7-10,13,16H2/t26-/m0/s1
InChIKeyXHWLBBDUCJSFCK-SANMLTNESA-N
MW704.90 g/mol
LogP7.78
Rot. Bonds8

About 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate

2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (PubChem CID 11422642) has the molecular formula C28H22Cl3F6NO5S and a molecular weight of 704.90 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
PubChem CID11422642
Molecular FormulaC28H22Cl3F6NO5S
Molecular Weight704.90 g/mol
Exact Mass703.02
IUPAC Name2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H22Cl3F6NO5S/c29-21-2-4-22(5-3-21)44(40,41)43-9-7-26(18-1-6-23(30)24(31)15-18)16-38(8-10-42-26)25(39)13-17-11-19(27(32,33)34)14-20(12-17)28(35,36)37/h1-6,11-12,14-15H,7-10,13,16H2/t26-/m0/s1
InChIKeyXHWLBBDUCJSFCK-SANMLTNESA-N
XLogP7.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 57.78
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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (CID 11422642) is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate is O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
The InChIKey is XHWLBBDUCJSFCK-SANMLTNESA-N. The full InChI is InChI=1S/C28H22Cl3F6NO5S/c29-21-2-4-22(5-3-21)44(40,41)43-9-7-26(18-1-6-23(30)24(31)15-18)16-38(8-10-42-26)25(39)13-17-11-19(27(32,33)34)14-20(12-17)28(35,36)37/h1-6,11-12,14-15H,7-10,13,16H2/t26-/m0/s1.
What are the key properties of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate has a molecular weight of 704.90 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 11422642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).