[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate

C17H21F3O5S — CID 123653625

IUPAC[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3O5S/c1-2-3-16(21)24-13-6-8-14(9-7-13)25-26(22,23)15-10-4-12(5-11-15)17(18,19)20/h4-5,10-11,13-14H,2-3,6-9H2,1H3
InChIKeyUFOXYIFAPSVYHG-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.07
Rot. Bonds6

About [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate

[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate (PubChem CID 123653625) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate
PubChem CID123653625
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Name[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate
SMILESCCCC(=O)OC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3O5S/c1-2-3-16(21)24-13-6-8-14(9-7-13)25-26(22,23)15-10-4-12(5-11-15)17(18,19)20/h4-5,10-11,13-14H,2-3,6-9H2,1H3
InChIKeyUFOXYIFAPSVYHG-UHFFFAOYSA-N
XLogP4.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate?
The IUPAC name of [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate (CID 123653625) is [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate.
What is the SMILES notation for [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate?
The canonical SMILES for [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate is CCCC(=O)OC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate?
The InChIKey is UFOXYIFAPSVYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-2-3-16(21)24-13-6-8-14(9-7-13)25-26(22,23)15-10-4-12(5-11-15)17(18,19)20/h4-5,10-11,13-14H,2-3,6-9H2,1H3.
What are the key properties of [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate?
[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate has a molecular weight of 394.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl] butanoate is sourced from PubChem (CID 123653625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).