(2-cyclohexylphenyl) trifluoromethanesulfonate

C13H15F3O3S — CID 88541594

IUPAC(2-cyclohexylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c14-13(15,16)20(17,18)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKeyGVGALPVEFXUWGF-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.96
Rot. Bonds3

About (2-cyclohexylphenyl) trifluoromethanesulfonate

(2-cyclohexylphenyl) trifluoromethanesulfonate (PubChem CID 88541594) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is (2-cyclohexylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-cyclohexylphenyl) trifluoromethanesulfonate
PubChem CID88541594
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name(2-cyclohexylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1C1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H15F3O3S/c14-13(15,16)20(17,18)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
InChIKeyGVGALPVEFXUWGF-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.96
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 (2-cyclohexylphenyl) 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 (2-cyclohexylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-cyclohexylphenyl) trifluoromethanesulfonate (CID 88541594) is (2-cyclohexylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-cyclohexylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-cyclohexylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1C1CCCCC1)C(F)(F)F.
What is the InChIKey of (2-cyclohexylphenyl) trifluoromethanesulfonate?
The InChIKey is GVGALPVEFXUWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c14-13(15,16)20(17,18)19-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2.
What are the key properties of (2-cyclohexylphenyl) trifluoromethanesulfonate?
(2-cyclohexylphenyl) trifluoromethanesulfonate has a molecular weight of 308.32 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 88541594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).