[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate

C12H11F3O4S — CID 11404051

IUPAC[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C\C1CC1)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c13-12(14,15)20(17,18)19-11(7-8-5-6-8)9-3-1-2-4-10(9)16/h1-4,7-8,16H,5-6H2/b11-7-
InChIKeyPYWQHXCGZMKUMJ-XFFZJAGNSA-N
MW308.28 g/mol
LogP3.01
Rot. Bonds4

About [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate

[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate (PubChem CID 11404051) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate
PubChem CID11404051
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C(=C\C1CC1)c1ccccc1O)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c13-12(14,15)20(17,18)19-11(7-8-5-6-8)9-3-1-2-4-10(9)16/h1-4,7-8,16H,5-6H2/b11-7-
InChIKeyPYWQHXCGZMKUMJ-XFFZJAGNSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate?
The IUPAC name of [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate (CID 11404051) is [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate is O=S(=O)(O/C(=C\C1CC1)c1ccccc1O)C(F)(F)F.
What is the InChIKey of [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate?
The InChIKey is PYWQHXCGZMKUMJ-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H11F3O4S/c13-12(14,15)20(17,18)19-11(7-8-5-6-8)9-3-1-2-4-10(9)16/h1-4,7-8,16H,5-6H2/b11-7-.
What are the key properties of [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate?
[(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-cyclopropyl-1-(2-hydroxyphenyl)ethenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11404051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).