[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate

C25H17F3O3S — CID 138979887

IUPAC[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1/C(=C\c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H17F3O3S/c26-25(27,28)32(29,30)31-23-16-15-20-13-7-8-14-21(20)24(23)22(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-17H/b22-17-
InChIKeyAQFHCZVKCNUAPO-XLNRJJMWSA-N
MW454.47 g/mol
LogP6.66
Rot. Bonds5

About [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 138979887) has the molecular formula C25H17F3O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID138979887
Molecular FormulaC25H17F3O3S
Molecular Weight454.47 g/mol
Exact Mass454.09
IUPAC Name[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1/C(=C\c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H17F3O3S/c26-25(27,28)32(29,30)31-23-16-15-20-13-7-8-14-21(20)24(23)22(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-17H/b22-17-
InChIKeyAQFHCZVKCNUAPO-XLNRJJMWSA-N
XLogP6.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', '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 [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 138979887) is [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2ccccc2c1/C(=C\c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is AQFHCZVKCNUAPO-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H17F3O3S/c26-25(27,28)32(29,30)31-23-16-15-20-13-7-8-14-21(20)24(23)22(19-11-5-2-6-12-19)17-18-9-3-1-4-10-18/h1-17H/b22-17-.
What are the key properties of [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 454.47 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-1,2-diphenylethenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138979887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).