1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid

C15H17F3O4S — CID 67054681

IUPAC1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3O4S/c1-14(13(19)20)7-5-11(6-8-14)23(21,22)12-4-2-3-10(9-12)15(16,17)18/h2-4,9,11H,5-8H2,1H3,(H,19,20)
InChIKeyTTWGIIPOYILGQN-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.51
Rot. Bonds3

About 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid

1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid (PubChem CID 67054681) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
PubChem CID67054681
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17F3O4S/c1-14(13(19)20)7-5-11(6-8-14)23(21,22)12-4-2-3-10(9-12)15(16,17)18/h2-4,9,11H,5-8H2,1H3,(H,19,20)
InChIKeyTTWGIIPOYILGQN-UHFFFAOYSA-N
XLogP3.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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6-(4-Benzylphenyl)sulfonylhexanoic acid
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5-[4-(Benzenesulfonyl)phenyl]-3-methylpentanoic acid
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CID 54594523
3-(Trifluoromethylsulfonyl)phenylacetic acid
CID 97109517
(R)-3-((3,4-Difluorophenyl)sulfonyl)-2-methyl-2-(p-tolyl)propanoic acid
CID 155510323
2-[3,5-Bis(trifluoromethyl)phenyl]sulfonylethyl 3-phenylpropanoate
CID 21583018
2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
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CID 14442107

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid (CID 67054681) is 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is TTWGIIPOYILGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-14(13(19)20)7-5-11(6-8-14)23(21,22)12-4-2-3-10(9-12)15(16,17)18/h2-4,9,11H,5-8H2,1H3,(H,19,20).
What are the key properties of 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid?
1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67054681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).