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

C27H21Cl2F6NO5S — CID 11467948

IUPAC2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H21Cl2F6NO5S/c28-22-7-6-18(15-23(22)29)25(8-10-41-42(38,39)21-4-2-1-3-5-21)16-36(9-11-40-25)24(37)17-12-19(26(30,31)32)14-20(13-17)27(33,34)35/h1-7,12-15H,8-11,16H2/t25-/m0/s1
InChIKeyHHTKTGCNNNOQQE-VWLOTQADSA-N
MW656.43 g/mol
LogP7.19
Rot. Bonds7

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

2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate (PubChem CID 11467948) has the molecular formula C27H21Cl2F6NO5S and a molecular weight of 656.43 g/mol. Its IUPAC name is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate.

Molecular Properties

Compound Name2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate
PubChem CID11467948
Molecular FormulaC27H21Cl2F6NO5S
Molecular Weight656.43 g/mol
Exact Mass655.04
IUPAC Name2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H21Cl2F6NO5S/c28-22-7-6-18(15-23(22)29)25(8-10-41-42(38,39)21-4-2-1-3-5-21)16-36(9-11-40-25)24(37)17-12-19(26(30,31)32)14-20(13-17)27(33,34)35/h1-7,12-15H,8-11,16H2/t25-/m0/s1
InChIKeyHHTKTGCNNNOQQE-VWLOTQADSA-N
XLogP7.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.43
LogP ≤ 57.19
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 benzenesulfonate?
The IUPAC name of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate (CID 11467948) is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate.
What is the SMILES notation for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
The canonical SMILES for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
The InChIKey is HHTKTGCNNNOQQE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21Cl2F6NO5S/c28-22-7-6-18(15-23(22)29)25(8-10-41-42(38,39)21-4-2-1-3-5-21)16-36(9-11-40-25)24(37)17-12-19(26(30,31)32)14-20(13-17)27(33,34)35/h1-7,12-15H,8-11,16H2/t25-/m0/s1.
What are the key properties of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate?
2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate has a molecular weight of 656.43 g/mol, XLogP of 7.19, 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 benzenesulfonate is sourced from PubChem (CID 11467948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).