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

C17H20F4O4S — CID 67054750

IUPACethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4O4S/c1-3-25-14(22)15(2)7-9-16(18,10-8-15)26(23,24)13-6-4-5-12(11-13)17(19,20)21/h4-6,11H,3,7-10H2,1-2H3
InChIKeyTZYGVQMLIBVURW-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.29
Rot. Bonds4

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

ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 67054750) has the molecular formula C17H20F4O4S and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID67054750
Molecular FormulaC17H20F4O4S
Molecular Weight396.40 g/mol
Exact Mass396.10
IUPAC Nameethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4O4S/c1-3-25-14(22)15(2)7-9-16(18,10-8-15)26(23,24)13-6-4-5-12(11-13)17(19,20)21/h4-6,11H,3,7-10H2,1-2H3
InChIKeyTZYGVQMLIBVURW-UHFFFAOYSA-N
XLogP4.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (CID 67054750) is ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(F)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is TZYGVQMLIBVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4O4S/c1-3-25-14(22)15(2)7-9-16(18,10-8-15)26(23,24)13-6-4-5-12(11-13)17(19,20)21/h4-6,11H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 67054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).