(2-phenylcyclohexen-1-yl) trifluoromethanesulfonate

C13H13F3O3S — CID 11358665

IUPAC(2-phenylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C(c2ccccc2)CCCC1)C(F)(F)F
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)20(17,18)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyXOZPKGKPGSUBOI-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.84
Rot. Bonds3

About (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate

(2-phenylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 11358665) has the molecular formula C13H13F3O3S and a molecular weight of 306.30 g/mol. Its IUPAC name is (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-phenylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID11358665
Molecular FormulaC13H13F3O3S
Molecular Weight306.30 g/mol
Exact Mass306.05
IUPAC Name(2-phenylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=C(c2ccccc2)CCCC1)C(F)(F)F
InChIInChI=1S/C13H13F3O3S/c14-13(15,16)20(17,18)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyXOZPKGKPGSUBOI-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate (CID 11358665) is (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate is O=S(=O)(OC1=C(c2ccccc2)CCCC1)C(F)(F)F.
What is the InChIKey of (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is XOZPKGKPGSUBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3S/c14-13(15,16)20(17,18)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate?
(2-phenylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 306.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11358665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).