(2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate

C13H15F3O3S — CID 88868048

IUPAC(2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate
SMILESO=S(=O)(Oc1ccccc1C1CCCC1)C(F)(F)CF
InChIInChI=1S/C13H15F3O3S/c14-9-13(15,16)20(17,18)19-12-8-4-3-7-11(12)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2
InChIKeyVOASHKFBVCGVPM-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.62
Rot. Bonds5

About (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate

(2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate (PubChem CID 88868048) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name(2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate
PubChem CID88868048
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name(2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate
SMILESO=S(=O)(Oc1ccccc1C1CCCC1)C(F)(F)CF
InChIInChI=1S/C13H15F3O3S/c14-9-13(15,16)20(17,18)19-12-8-4-3-7-11(12)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2
InChIKeyVOASHKFBVCGVPM-UHFFFAOYSA-N
XLogP3.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate 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-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
The IUPAC name of (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate (CID 88868048) is (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate.
What is the SMILES notation for (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
The canonical SMILES for (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate is O=S(=O)(Oc1ccccc1C1CCCC1)C(F)(F)CF.
What is the InChIKey of (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
The InChIKey is VOASHKFBVCGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c14-9-13(15,16)20(17,18)19-12-8-4-3-7-11(12)10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6,9H2.
What are the key properties of (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
(2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate has a molecular weight of 308.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate is sourced from PubChem (CID 88868048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).