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

C17H21F3O4S — CID 67054698

IUPACethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3O4S/c1-3-24-15(21)16(2)9-7-13(8-10-16)25(22,23)14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyOPWZBIVSHOGTBY-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.99
Rot. Bonds4

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

ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 67054698) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID67054698
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Nameethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3O4S/c1-3-24-15(21)16(2)9-7-13(8-10-16)25(22,23)14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,3,7-10H2,1-2H3
InChIKeyOPWZBIVSHOGTBY-UHFFFAOYSA-N
XLogP3.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate (CID 67054698) is ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is OPWZBIVSHOGTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4S/c1-3-24-15(21)16(2)9-7-13(8-10-16)25(22,23)14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 378.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 67054698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).