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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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).