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

C27H20Cl3F6NO5S — CID 11158245

IUPAC2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H20Cl3F6NO5S/c28-20-2-4-21(5-3-20)43(39,40)42-9-7-25(17-1-6-22(29)23(30)14-17)15-37(8-10-41-25)24(38)16-11-18(26(31,32)33)13-19(12-16)27(34,35)36/h1-6,11-14H,7-10,15H2
InChIKeyKTTOYHIVEFKYGP-UHFFFAOYSA-N
MW690.87 g/mol
LogP7.85
Rot. Bonds7

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

2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (PubChem CID 11158245) has the molecular formula C27H20Cl3F6NO5S and a molecular weight of 690.87 g/mol. Its IUPAC name is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
PubChem CID11158245
Molecular FormulaC27H20Cl3F6NO5S
Molecular Weight690.87 g/mol
Exact Mass689.00
IUPAC Name2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H20Cl3F6NO5S/c28-20-2-4-21(5-3-20)43(39,40)42-9-7-25(17-1-6-22(29)23(30)14-17)15-37(8-10-41-25)24(38)16-11-18(26(31,32)33)13-19(12-16)27(34,35)36/h1-6,11-14H,7-10,15H2
InChIKeyKTTOYHIVEFKYGP-UHFFFAOYSA-N
XLogP7.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 57.85
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-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
The IUPAC name of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (CID 11158245) is 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.
What is the SMILES notation for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
The canonical SMILES for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
The InChIKey is KTTOYHIVEFKYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3F6NO5S/c28-20-2-4-21(5-3-20)43(39,40)42-9-7-25(17-1-6-22(29)23(30)14-17)15-37(8-10-41-25)24(38)16-11-18(26(31,32)33)13-19(12-16)27(34,35)36/h1-6,11-14H,7-10,15H2.
What are the key properties of 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?
2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate has a molecular weight of 690.87 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 11158245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).