[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate

C10H8ClF3O4S — CID 122393343

IUPAC[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C=C\OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O4S/c11-9-3-1-8(2-4-9)7-17-5-6-18-19(15,16)10(12,13)14/h1-6H,7H2/b6-5-
InChIKeyKHAJZYYZFSDSAH-WAYWQWQTSA-N
MW316.68 g/mol
LogP3.19
Rot. Bonds5

About [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate

[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate (PubChem CID 122393343) has the molecular formula C10H8ClF3O4S and a molecular weight of 316.68 g/mol. Its IUPAC name is [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
PubChem CID122393343
Molecular FormulaC10H8ClF3O4S
Molecular Weight316.68 g/mol
Exact Mass315.98
IUPAC Name[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C=C\OCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C10H8ClF3O4S/c11-9-3-1-8(2-4-9)7-17-5-6-18-19(15,16)10(12,13)14/h1-6H,7H2/b6-5-
InChIKeyKHAJZYYZFSDSAH-WAYWQWQTSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.68
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)methoxy]ethenyl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate (CID 122393343) is [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate is O=S(=O)(O/C=C\OCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate?
The InChIKey is KHAJZYYZFSDSAH-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H8ClF3O4S/c11-9-3-1-8(2-4-9)7-17-5-6-18-19(15,16)10(12,13)14/h1-6H,7H2/b6-5-.
What are the key properties of [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate?
[(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate has a molecular weight of 316.68 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(4-chlorophenyl)methoxy]ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122393343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).