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

C22H24ClFO4S — CID 161403994

IUPAC3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
SMILESCc1cc(F)cc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCC(CCC(=O)O)CC2)c1
InChIInChI=1S/C22H24ClFO4S/c1-15-12-17(14-19(24)13-15)22(10-8-16(9-11-22)2-7-21(25)26)29(27,28)20-5-3-18(23)4-6-20/h3-6,12-14,16H,2,7-11H2,1H3,(H,25,26)
InChIKeyMSYCCPQTCRMFBS-UHFFFAOYSA-N
MW438.95 g/mol
LogP5.51
Rot. Bonds6

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

3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid (PubChem CID 161403994) has the molecular formula C22H24ClFO4S and a molecular weight of 438.95 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
PubChem CID161403994
Molecular FormulaC22H24ClFO4S
Molecular Weight438.95 g/mol
Exact Mass438.11
IUPAC Name3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
SMILESCc1cc(F)cc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCC(CCC(=O)O)CC2)c1
InChIInChI=1S/C22H24ClFO4S/c1-15-12-17(14-19(24)13-15)22(10-8-16(9-11-22)2-7-21(25)26)29(27,28)20-5-3-18(23)4-6-20/h3-6,12-14,16H,2,7-11H2,1H3,(H,25,26)
InChIKeyMSYCCPQTCRMFBS-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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Related Compounds

3-[4-(4-chlorophenyl)sulfonyl-4-(2-fluoro-5-methylphenyl)cyclohexyl]propanoic acid
CID 164987654
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(5-fluoro-2-prop-2-enylphenyl)cyclohexyl]propanoate
CID 142175616
4-[(1S,3R)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)cyclohexyl]butan-2-one
CID 168752658
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
CID 69414787
2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-N-[(Z)-N-hydroxy-C-methylcarbonimidoyl]acetamide
CID 135617807
3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
CID 67564661
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
2-[[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]sulfamoyl]acetamide
CID 22485770
methyl (E)-3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]prop-2-enoate
CID 59016468
3-(4,4-dimethylcyclohexyl)propanoic acid
CID 161463484
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexane-1-carbonitrile
CID 23590944
3-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 62218001

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid (CID 161403994) is 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid is Cc1cc(F)cc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCC(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
The InChIKey is MSYCCPQTCRMFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFO4S/c1-15-12-17(14-19(24)13-15)22(10-8-16(9-11-22)2-7-21(25)26)29(27,28)20-5-3-18(23)4-6-20/h3-6,12-14,16H,2,7-11H2,1H3,(H,25,26).
What are the key properties of 3-[4-(4-chlorophenyl)sulfonyl-4-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid?
3-[4-(4-chlorophenyl)sulfonyl-4-(3-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-(3-fluoro-5-methylphenyl)cyclohexyl]propanoic acid is sourced from PubChem (CID 161403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).