ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate

C18H23F3O4S — CID 58291922

IUPACethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3O4S/c1-3-25-16(22)17(2)10-8-13(9-11-17)12-26(23,24)15-6-4-14(5-7-15)18(19,20)21/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVRKFLEAVPFIKJM-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.24
Rot. Bonds5

About ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate

ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 58291922) has the molecular formula C18H23F3O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID58291922
Molecular FormulaC18H23F3O4S
Molecular Weight392.44 g/mol
Exact Mass392.13
IUPAC Nameethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3O4S/c1-3-25-16(22)17(2)10-8-13(9-11-17)12-26(23,24)15-6-4-14(5-7-15)18(19,20)21/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVRKFLEAVPFIKJM-UHFFFAOYSA-N
XLogP4.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11325558
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
CID 129748480
Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
CID 129748734
[(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropyl] acetate
CID 154713336
5,5-Difluoro-5-(phenylsulfonyl)pentyl 2-(4-isobutylphenyl)propanoate
CID 163297650
5,5-Difluoro-5-(phenylsulfonyl)pentyl cyclohexanecarboxylate
CID 163297687
5,5-Difluoro-5-(phenylsulfonyl)pentyl (3r,5r,7r)-adamantane-1-carboxylate
CID 163297694
5,5-difluoro-5-(phenylsulfonyl)pentyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 163297795
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate (CID 58291922) is ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is VRKFLEAVPFIKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4S/c1-3-25-16(22)17(2)10-8-13(9-11-17)12-26(23,24)15-6-4-14(5-7-15)18(19,20)21/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58291922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).