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

C28H22Cl3F6NO5S — CID 11433993

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

2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (PubChem CID 11433993) has the molecular formula C28H22Cl3F6NO5S and a molecular weight of 704.90 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
• PubChem CID: 11433993
• Molecular Formula: C28H22Cl3F6NO5S
• Molecular Weight: 704.90 g/mol
• Exact Mass: 703.02
• IUPAC Name: 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate
• SMILES: O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCOC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: 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
• InChIKey: XHWLBBDUCJSFCK-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	7.78
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-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?

The IUPAC name of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate (CID 11433993) is 2-[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-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?

The canonical SMILES for 2-[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)N1CCOC(CCOS(=O)(=O)c2ccc(Cl)cc2)(c2ccc(Cl)c(Cl)c2)C1.

What is the InChIKey of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?

The InChIKey is XHWLBBDUCJSFCK-UHFFFAOYSA-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.

What are the key properties of 2-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate?

2-[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-[4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl 4-chlorobenzenesulfonate is sourced from PubChem (CID 11433993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).