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

C15H17F3O4S — CID 58292108

IUPAC4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)12-5-7-13(8-6-12)23(21,22)9-10-1-3-11(4-2-10)14(19)20/h5-8,10-11H,1-4,9H2,(H,19,20)
InChIKeyFWAOIIWRCHGQKJ-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.37
Rot. Bonds4

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

4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid (PubChem CID 58292108) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
PubChem CID58292108
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C15H17F3O4S/c16-15(17,18)12-5-7-13(8-6-12)23(21,22)9-10-1-3-11(4-2-10)14(19)20/h5-8,10-11H,1-4,9H2,(H,19,20)
InChIKeyFWAOIIWRCHGQKJ-UHFFFAOYSA-N
XLogP3.37
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid (CID 58292108) is 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
The InChIKey is FWAOIIWRCHGQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4S/c16-15(17,18)12-5-7-13(8-6-12)23(21,22)9-10-1-3-11(4-2-10)14(19)20/h5-8,10-11H,1-4,9H2,(H,19,20).
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid?
4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid has a molecular weight of 350.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58292108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).