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

C16H19F3O4S — CID 58291824

IUPACmethyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O4S/c1-23-15(20)12-4-2-11(3-5-12)10-24(21,22)14-8-6-13(7-9-14)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3
InChIKeyQRZFBDWKNPTHCM-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.46
Rot. Bonds4

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

methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate (PubChem CID 58291824) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
PubChem CID58291824
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Namemethyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O4S/c1-23-15(20)12-4-2-11(3-5-12)10-24(21,22)14-8-6-13(7-9-14)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3
InChIKeyQRZFBDWKNPTHCM-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
Sulindac sulfone methyl ester
CID 9952140
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
Ethyl 3-fluorophenyl(phenylsulfonyl)acetate
CID 12035732
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Methyl 3-((4-trifluoromethylphenyl)sulfonyl)propanoate
CID 106584531
Ethyl (4-trifluoromethylphenyl)(2-phenylethyl-sulfonyl)acetate
CID 129748480
Ethyl cyclohexylsulfonyl(4-trifluoromethyl-phenyl)acetate
CID 129748734
[2-(4-Methylsulfonylphenyl)acetyl] 2,2,2-trifluoroacetate
CID 135036954
Methyl 4,4-bis(benzenesulfonyl)-2-methylidene-3-[4-(trifluoromethyl)phenyl]butanoate
CID 139256350

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate (CID 58291824) is methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
The InChIKey is QRZFBDWKNPTHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-23-15(20)12-4-2-11(3-5-12)10-24(21,22)14-8-6-13(7-9-14)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate?
methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate has a molecular weight of 364.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58291824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).