3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid

C22H24ClFO4S — CID 164987654

IUPAC3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
SMILESCc1ccc(F)c(C2(S(=O)(=O)c3ccc(Cl)cc3)CCC(CCC(=O)O)CC2)c1
InChIInChI=1S/C22H24ClFO4S/c1-15-2-8-20(24)19(14-15)22(12-10-16(11-13-22)3-9-21(25)26)29(27,28)18-6-4-17(23)5-7-18/h2,4-8,14,16H,3,9-13H2,1H3,(H,25,26)
InChIKeyGJRWRBMLBSFOHK-UHFFFAOYSA-N
MW438.95 g/mol
LogP5.51
Rot. Bonds6

About 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid

3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid (PubChem CID 164987654) has the molecular formula C22H24ClFO4S and a molecular weight of 438.95 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
PubChem CID164987654
Molecular FormulaC22H24ClFO4S
Molecular Weight438.95 g/mol
Exact Mass438.11
IUPAC Name3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
SMILESCc1ccc(F)c(C2(S(=O)(=O)c3ccc(Cl)cc3)CCC(CCC(=O)O)CC2)c1
InChIInChI=1S/C22H24ClFO4S/c1-15-2-8-20(24)19(14-15)22(12-10-16(11-13-22)3-9-21(25)26)29(27,28)18-6-4-17(23)5-7-18/h2,4-8,14,16H,3,9-13H2,1H3,(H,25,26)
InChIKeyGJRWRBMLBSFOHK-UHFFFAOYSA-N
XLogP5.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.95
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid (CID 164987654) is 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid is Cc1ccc(F)c(C2(S(=O)(=O)c3ccc(Cl)cc3)CCC(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
The InChIKey is GJRWRBMLBSFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFO4S/c1-15-2-8-20(24)19(14-15)22(12-10-16(11-13-22)3-9-21(25)26)29(27,28)18-6-4-17(23)5-7-18/h2,4-8,14,16H,3,9-13H2,1H3,(H,25,26).
What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid has a molecular weight of 438.95 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 164987654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).