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

C16H19F3O4S — CID 58292116

IUPAC1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O4S/c1-15(14(20)21)8-6-11(7-9-15)10-24(22,23)13-4-2-12(3-5-13)16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,21)
InChIKeyHWJSHFUILGWUGH-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.76
Rot. Bonds4

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

1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid (PubChem CID 58292116) has the molecular formula C16H19F3O4S and a molecular weight of 364.39 g/mol. Its IUPAC name is 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
PubChem CID58292116
Molecular FormulaC16H19F3O4S
Molecular Weight364.39 g/mol
Exact Mass364.10
IUPAC Name1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H19F3O4S/c1-15(14(20)21)8-6-11(7-9-15)10-24(22,23)13-4-2-12(3-5-13)16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,21)
InChIKeyHWJSHFUILGWUGH-UHFFFAOYSA-N
XLogP3.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
6-(4-Benzylphenyl)sulfonylhexanoic acid
CID 15667472
5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
CID 53716947
2-[4-[4-Methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177660620
2-[4-[3-(4-Tert-butylphenyl)sulfonylpropyl]phenyl]acetic acid
CID 20134774
2-[4-(2,2-Difluoroethanesulfonyl)phenyl]acetic acid
CID 54594523
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
(R)-3-((3,4-Difluorophenyl)sulfonyl)-2-methyl-2-(p-tolyl)propanoic acid
CID 155510323
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]propanoic acid
CID 9952141
3-[4-(2,5-Difluorophenyl)-4-[4-(trifluoromethyl)phenyl]sulfonylcyclohexyl]propanoic acid
CID 10184042
Dimethyl 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1,1-dicarboxylate
CID 10648479

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid (CID 58292116) is 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
The InChIKey is HWJSHFUILGWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4S/c1-15(14(20)21)8-6-11(7-9-15)10-24(22,23)13-4-2-12(3-5-13)16(17,18)19/h2-5,11H,6-10H2,1H3,(H,20,21).
What are the key properties of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid has a molecular weight of 364.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58292116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).