(4-benzylcyclohexen-1-yl) trifluoromethanesulfonate

C14H15F3O3S — CID 11001725

IUPAC(4-benzylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCC(Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)21(18,19)20-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2
InChIKeyMVAOECHPDCOIOR-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.78
Rot. Bonds4

About (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate

(4-benzylcyclohexen-1-yl) trifluoromethanesulfonate (PubChem CID 11001725) has the molecular formula C14H15F3O3S and a molecular weight of 320.33 g/mol. Its IUPAC name is (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-benzylcyclohexen-1-yl) trifluoromethanesulfonate
PubChem CID11001725
Molecular FormulaC14H15F3O3S
Molecular Weight320.33 g/mol
Exact Mass320.07
IUPAC Name(4-benzylcyclohexen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCC(Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C14H15F3O3S/c15-14(16,17)21(18,19)20-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2
InChIKeyMVAOECHPDCOIOR-UHFFFAOYSA-N
XLogP3.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.78
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'}

Analyze (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate (CID 11001725) is (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCC(Cc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate?
The InChIKey is MVAOECHPDCOIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3S/c15-14(16,17)21(18,19)20-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2.
What are the key properties of (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate?
(4-benzylcyclohexen-1-yl) trifluoromethanesulfonate has a molecular weight of 320.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylcyclohexen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11001725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).