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

C28H23Cl2F6NO5S — CID 11296833

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

2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate (PubChem CID 11296833) has the molecular formula C28H23Cl2F6NO5S and a molecular weight of 670.46 g/mol. Its IUPAC name is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate.

Molecular Properties

• Compound Name: 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate
• PubChem CID: 11296833
• Molecular Formula: C28H23Cl2F6NO5S
• Molecular Weight: 670.46 g/mol
• Exact Mass: 669.06
• IUPAC Name: 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate
• SMILES: O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCO[C@](CCOS(=O)(=O)c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
• InChI: InChI=1S/C28H23Cl2F6NO5S/c29-23-7-6-19(16-24(23)30)26(8-10-42-43(39,40)22-4-2-1-3-5-22)17-37(9-11-41-26)25(38)14-18-12-20(27(31,32)33)15-21(13-18)28(34,35)36/h1-7,12-13,15-16H,8-11,14,17H2/t26-/m0/s1
• InChIKey: ZJQCXIILRPKDMQ-SANMLTNESA-N
• XLogP: 7.12
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.46
LogP ≤ 5	7.12
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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate?

The IUPAC name of 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate (CID 11296833) is 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate.

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

The canonical SMILES for 2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate is O=C(Cc1cc(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-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate?

The InChIKey is ZJQCXIILRPKDMQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H23Cl2F6NO5S/c29-23-7-6-19(16-24(23)30)26(8-10-42-43(39,40)22-4-2-1-3-5-22)17-37(9-11-41-26)25(38)14-18-12-20(27(31,32)33)15-21(13-18)28(34,35)36/h1-7,12-13,15-16H,8-11,14,17H2/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 benzenesulfonate?

2-[(2R)-4-[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-2-(3,4-dichlorophenyl)morpholin-2-yl]ethyl benzenesulfonate has a molecular weight of 670.46 g/mol, XLogP of 7.12, 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 benzenesulfonate is sourced from PubChem (CID 11296833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).