3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid

C17H21F3O4S — CID 22315128

IUPAC3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H21F3O4S/c1-25(23,24)15-8-7-12(10-14(15)17(18,19)20)13(16(21)22)9-11-5-3-2-4-6-11/h7-8,10-11,13H,2-6,9H2,1H3,(H,21,22)
InChIKeyCXHXPYVEODYJPJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.25
Rot. Bonds5

About 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid

3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 22315128) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID22315128
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C17H21F3O4S/c1-25(23,24)15-8-7-12(10-14(15)17(18,19)20)13(16(21)22)9-11-5-3-2-4-6-11/h7-8,10-11,13H,2-6,9H2,1H3,(H,21,22)
InChIKeyCXHXPYVEODYJPJ-UHFFFAOYSA-N
XLogP4.25
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid (CID 22315128) is 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid is CS(=O)(=O)c1ccc(C(CC2CCCCC2)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is CXHXPYVEODYJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4S/c1-25(23,24)15-8-7-12(10-14(15)17(18,19)20)13(16(21)22)9-11-5-3-2-4-6-11/h7-8,10-11,13H,2-6,9H2,1H3,(H,21,22).
What are the key properties of 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid?
3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 378.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 22315128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).