2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate

C20H18ClF3O4S — CID 91080317

IUPAC2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC=C1CCC(c2ccccc2)OC1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3O4S/c21-17-9-6-15(7-10-17)19-16(12-13-27-29(25,26)20(22,23)24)8-11-18(28-19)14-4-2-1-3-5-14/h1-7,9-10,12,18-19H,8,11,13H2
InChIKeyUZOFDXWDURCIPF-UHFFFAOYSA-N
MW446.87 g/mol
LogP5.73
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate

2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate (PubChem CID 91080317) has the molecular formula C20H18ClF3O4S and a molecular weight of 446.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate
PubChem CID91080317
Molecular FormulaC20H18ClF3O4S
Molecular Weight446.87 g/mol
Exact Mass446.06
IUPAC Name2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC=C1CCC(c2ccccc2)OC1c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3O4S/c21-17-9-6-15(7-10-17)19-16(12-13-27-29(25,26)20(22,23)24)8-11-18(28-19)14-4-2-1-3-5-14/h1-7,9-10,12,18-19H,8,11,13H2
InChIKeyUZOFDXWDURCIPF-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.87
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate (CID 91080317) is 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate is O=S(=O)(OCC=C1CCC(c2ccccc2)OC1c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
The InChIKey is UZOFDXWDURCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3O4S/c21-17-9-6-15(7-10-17)19-16(12-13-27-29(25,26)20(22,23)24)8-11-18(28-19)14-4-2-1-3-5-14/h1-7,9-10,12,18-19H,8,11,13H2.
What are the key properties of 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate?
2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate has a molecular weight of 446.87 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-6-phenyloxan-3-ylidene]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 91080317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).