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

C27H20Cl3F6NO5S — CID 11399778

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

2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (PubChem CID 11399778) has the molecular formula C27H20Cl3F6NO5S and a molecular weight of 690.87 g/mol. Its IUPAC name is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
• PubChem CID: 11399778
• Molecular Formula: C27H20Cl3F6NO5S
• Molecular Weight: 690.87 g/mol
• Exact Mass: 689.00
• IUPAC Name: 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
• SMILES: O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: 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/t25-/m0/s1
• InChIKey: KTTOYHIVEFKYGP-VWLOTQADSA-N
• XLogP: 7.85
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-chlorobenzenesulfonate?

The IUPAC name of 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (CID 11399778) is 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.

What is the SMILES notation for 2-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?

The canonical SMILES for 2-[(2R)-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)N1CCO[C@](CCOS(=O)(=O)c2ccc(Cl)cc2)(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 4-chlorobenzenesulfonate?

The InChIKey is KTTOYHIVEFKYGP-VWLOTQADSA-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/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 4-chlorobenzenesulfonate?

2-[(2R)-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-[(2R)-4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 11399778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).