ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate

C17H21F3O5S — CID 86762206

IUPACethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3O5S/c1-2-24-16(21)11-12-3-7-14(8-4-12)25-26(22,23)15-9-5-13(6-10-15)17(18,19)20/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3
InChIKeyJNKYPOIPXJPUMG-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate

ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate (PubChem CID 86762206) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
PubChem CID86762206
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Nameethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H21F3O5S/c1-2-24-16(21)11-12-3-7-14(8-4-12)25-26(22,23)15-9-5-13(6-10-15)17(18,19)20/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3
InChIKeyJNKYPOIPXJPUMG-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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 ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate (CID 86762206) is ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate is CCOC(=O)CC1CCC(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate?
The InChIKey is JNKYPOIPXJPUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-2-24-16(21)11-12-3-7-14(8-4-12)25-26(22,23)15-9-5-13(6-10-15)17(18,19)20/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3.
What are the key properties of ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate?
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate has a molecular weight of 394.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate is sourced from PubChem (CID 86762206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).