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

C13H15F3O3S — CID 88574501

IUPAC(4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCC2)cc1)C(F)(F)CF
InChIInChI=1S/C13H15F3O3S/c14-9-13(15,16)20(17,18)19-12-7-5-11(6-8-12)10-3-1-2-4-10/h5-8,10H,1-4,9H2
InChIKeyIZMWZNFSFTZIQW-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.62
Rot. Bonds5

About (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate

(4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate (PubChem CID 88574501) has the molecular formula C13H15F3O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name(4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate
PubChem CID88574501
Molecular FormulaC13H15F3O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name(4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate
SMILESO=S(=O)(Oc1ccc(C2CCCC2)cc1)C(F)(F)CF
InChIInChI=1S/C13H15F3O3S/c14-9-13(15,16)20(17,18)19-12-7-5-11(6-8-12)10-3-1-2-4-10/h5-8,10H,1-4,9H2
InChIKeyIZMWZNFSFTZIQW-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'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
The IUPAC name of (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate (CID 88574501) is (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate.
What is the SMILES notation for (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
The canonical SMILES for (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate is O=S(=O)(Oc1ccc(C2CCCC2)cc1)C(F)(F)CF.
What is the InChIKey of (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
The InChIKey is IZMWZNFSFTZIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3S/c14-9-13(15,16)20(17,18)19-12-7-5-11(6-8-12)10-3-1-2-4-10/h5-8,10H,1-4,9H2.
What are the key properties of (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate?
(4-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 (4-cyclopentylphenyl) 1,1,2-trifluoroethanesulfonate is sourced from PubChem (CID 88574501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).