[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate

C17H16F3NO4S — CID 86600253

IUPAC[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)26(22,23)25-16-7-3-14(4-8-16)13-1-5-15(6-2-13)21-9-11-24-12-10-21/h1-8H,9-12H2
InChIKeyGPXJGWSDHFKDCK-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.42
Rot. Bonds4

About [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate

[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 86600253) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID86600253
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C17H16F3NO4S/c18-17(19,20)26(22,23)25-16-7-3-14(4-8-16)13-1-5-15(6-2-13)21-9-11-24-12-10-21/h1-8H,9-12H2
InChIKeyGPXJGWSDHFKDCK-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate (CID 86600253) is [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(N3CCOCC3)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is GPXJGWSDHFKDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c18-17(19,20)26(22,23)25-16-7-3-14(4-8-16)13-1-5-15(6-2-13)21-9-11-24-12-10-21/h1-8H,9-12H2.
What are the key properties of [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate?
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 387.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86600253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).