(3-cyclopentylphenyl) trifluoromethanesulfonate

C12H13F3O3S — CID 88574460

IUPAC(3-cyclopentylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C2CCCC2)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c13-12(14,15)19(16,17)18-11-7-3-6-10(8-11)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2
InChIKeyZSHJEUKBLYWSEB-UHFFFAOYSA-N
MW294.29 g/mol
LogP3.57
Rot. Bonds3

About (3-cyclopentylphenyl) trifluoromethanesulfonate

(3-cyclopentylphenyl) trifluoromethanesulfonate (PubChem CID 88574460) has the molecular formula C12H13F3O3S and a molecular weight of 294.29 g/mol. Its IUPAC name is (3-cyclopentylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-cyclopentylphenyl) trifluoromethanesulfonate
PubChem CID88574460
Molecular FormulaC12H13F3O3S
Molecular Weight294.29 g/mol
Exact Mass294.05
IUPAC Name(3-cyclopentylphenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(C2CCCC2)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O3S/c13-12(14,15)19(16,17)18-11-7-3-6-10(8-11)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2
InChIKeyZSHJEUKBLYWSEB-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 53.57
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 (3-cyclopentylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-cyclopentylphenyl) trifluoromethanesulfonate (CID 88574460) is (3-cyclopentylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-cyclopentylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-cyclopentylphenyl) trifluoromethanesulfonate is O=S(=O)(Oc1cccc(C2CCCC2)c1)C(F)(F)F.
What is the InChIKey of (3-cyclopentylphenyl) trifluoromethanesulfonate?
The InChIKey is ZSHJEUKBLYWSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3S/c13-12(14,15)19(16,17)18-11-7-3-6-10(8-11)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2.
What are the key properties of (3-cyclopentylphenyl) trifluoromethanesulfonate?
(3-cyclopentylphenyl) trifluoromethanesulfonate has a molecular weight of 294.29 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 88574460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).