[2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate

C15H17F3O4S — CID 56994670

IUPAC[2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(S(=O)(=O)C(F)(F)F)c1C1CCCC1
InChIInChI=1S/C15H17F3O4S/c1-2-13(19)22-11-8-5-9-12(23(20,21)15(16,17)18)14(11)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3
InChIKeyCBEDSUQCPPEAIQ-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.95
Rot. Bonds4

About [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate

[2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate (PubChem CID 56994670) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate.

Molecular Properties

Compound Name[2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate
PubChem CID56994670
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name[2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate
SMILESCCC(=O)Oc1cccc(S(=O)(=O)C(F)(F)F)c1C1CCCC1
InChIInChI=1S/C15H17F3O4S/c1-2-13(19)22-11-8-5-9-12(23(20,21)15(16,17)18)14(11)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3
InChIKeyCBEDSUQCPPEAIQ-UHFFFAOYSA-N
XLogP3.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate?
The IUPAC name of [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate (CID 56994670) is [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate.
What is the SMILES notation for [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate?
The canonical SMILES for [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate is CCC(=O)Oc1cccc(S(=O)(=O)C(F)(F)F)c1C1CCCC1.
What is the InChIKey of [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate?
The InChIKey is CBEDSUQCPPEAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-2-13(19)22-11-8-5-9-12(23(20,21)15(16,17)18)14(11)10-6-3-4-7-10/h5,8-10H,2-4,6-7H2,1H3.
What are the key properties of [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate?
[2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate has a molecular weight of 350.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentyl-3-(trifluoromethylsulfonyl)phenyl] propanoate is sourced from PubChem (CID 56994670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).