ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate

C16H19F3O4S — CID 123587350

IUPACethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3O4S/c1-2-23-15(20)11-6-8-13(9-7-11)24(21,22)14-5-3-4-12(10-14)16(17,18)19/h3-5,10-11,13H,2,6-9H2,1H3
InChIKeyOAGDTGDNIWWYBS-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.60
Rot. Bonds4

About ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate

ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 123587350) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID123587350
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Nameethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H19F3O4S/c1-2-23-15(20)11-6-8-13(9-7-11)24(21,22)14-5-3-4-12(10-14)16(17,18)19/h3-5,10-11,13H,2,6-9H2,1H3
InChIKeyOAGDTGDNIWWYBS-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
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[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
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ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (CID 123587350) is ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is OAGDTGDNIWWYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-2-23-15(20)11-6-8-13(9-7-11)24(21,22)14-5-3-4-12(10-14)16(17,18)19/h3-5,10-11,13H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 123587350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).