[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate

C16H9ClF6O6S2 — CID 13270839

IUPAC[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H9ClF6O6S2/c17-12-8-6-11(7-9-12)14(29-31(26,27)16(21,22)23)13(10-4-2-1-3-5-10)28-30(24,25)15(18,19)20/h1-9H/b14-13-
InChIKeyVSWADOXMXUQSQE-YPKPFQOOSA-N
MW510.82 g/mol
LogP4.90
Rot. Bonds6

About [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate

[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate (PubChem CID 13270839) has the molecular formula C16H9ClF6O6S2 and a molecular weight of 510.82 g/mol. Its IUPAC name is [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
PubChem CID13270839
Molecular FormulaC16H9ClF6O6S2
Molecular Weight510.82 g/mol
Exact Mass509.94
IUPAC Name[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H9ClF6O6S2/c17-12-8-6-11(7-9-12)14(29-31(26,27)16(21,22)23)13(10-4-2-1-3-5-10)28-30(24,25)15(18,19)20/h1-9H/b14-13-
InChIKeyVSWADOXMXUQSQE-YPKPFQOOSA-N
XLogP4.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.82
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate (CID 13270839) is [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate is O=S(=O)(O/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
The InChIKey is VSWADOXMXUQSQE-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H9ClF6O6S2/c17-12-8-6-11(7-9-12)14(29-31(26,27)16(21,22)23)13(10-4-2-1-3-5-10)28-30(24,25)15(18,19)20/h1-9H/b14-13-.
What are the key properties of [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate?
[(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate has a molecular weight of 510.82 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(4-chlorophenyl)-1-phenyl-2-(trifluoromethylsulfonyloxy)ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 13270839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).