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

C17H20F4O4S — CID 123881616

IUPACethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CF)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4O4S/c1-2-25-15(22)12-6-8-16(11-18,9-7-12)26(23,24)14-5-3-4-13(10-14)17(19,20)21/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyCXDBLXMALIETCN-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.94
Rot. Bonds5

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

ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 123881616) has the molecular formula C17H20F4O4S and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID123881616
Molecular FormulaC17H20F4O4S
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC Nameethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CF)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4O4S/c1-2-25-15(22)12-6-8-16(11-18,9-7-12)26(23,24)14-5-3-4-13(10-14)17(19,20)21/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyCXDBLXMALIETCN-UHFFFAOYSA-N
XLogP3.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 2,2-difluoro-2-(3-(methylsulfonyl)phenyl)acetate
CID 118647248
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4,4-difluoro-2-methyl-4-(phenylsulfonyl)butanoate
CID 163297679
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Cyclohexanecarboxylic acid, 1-((4-methylphenyl)sulfonyl)-, methyl ester
CID 181420
Ethyl 2-(benzenesulfinyl)-2-fluoro-3-phenylpropanoate
CID 10936104
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 3-phenylpropanoate
CID 21583018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (CID 123881616) is ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(CF)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is CXDBLXMALIETCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O4S/c1-2-25-15(22)12-6-8-16(11-18,9-7-12)26(23,24)14-5-3-4-13(10-14)17(19,20)21/h3-5,10,12H,2,6-9,11H2,1H3.
What are the key properties of ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(fluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 123881616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).