methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate

C22H23ClF2O4S — CID 59016471

IUPACmethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClF2O4S/c1-29-21(26)9-2-15-10-12-22(13-11-15,19-14-17(24)5-8-20(19)25)30(27,28)18-6-3-16(23)4-7-18/h3-8,14-15H,2,9-13H2,1H3
InChIKeyFZJPLMKKJUOVBZ-UHFFFAOYSA-N
MW456.94 g/mol
LogP5.43
Rot. Bonds6

About methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate

methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate (PubChem CID 59016471) has the molecular formula C22H23ClF2O4S and a molecular weight of 456.94 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
PubChem CID59016471
Molecular FormulaC22H23ClF2O4S
Molecular Weight456.94 g/mol
Exact Mass456.10
IUPAC Namemethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClF2O4S/c1-29-21(26)9-2-15-10-12-22(13-11-15,19-14-17(24)5-8-20(19)25)30(27,28)18-6-3-16(23)4-7-18/h3-8,14-15H,2,9-13H2,1H3
InChIKeyFZJPLMKKJUOVBZ-UHFFFAOYSA-N
XLogP5.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.94
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate with MolForge

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Related Compounds

Mk-0752
CID 9803433
4-(4-Chlorophenylsulfonyl)-4-(2,5-difluorophenyl)cyclohexanone
CID 10430137
2-{4-[(4-Chlorobenzene)sulfonyl]-4-(2,5-difluorophenyl)cyclohexyl}acetic acid
CID 16681308
5-(4-Chloro-benzenesulfonyl)-5-(2,5-difluoro-phenyl)-2-oxo-cyclohexanecarboxylic acid methyl ester
CID 44400710
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 16037832
3-(4-Chloro-benzenesulfonyl)-3-(2,5-difluoro-phenyl)-2-methyl-propionic acid methyl ester
CID 44400842
cis-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413670
trans-3-(3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)propanoic acid
CID 44413689
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexyl)butanoate
CID 44413791
cis-3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexanecarbaldehyde
CID 44413792
trans-3-(4-Chlorophenylsulfonyl)-3-(2,5-difluorophenyl)cyclohexanecarbaldehyde
CID 44413804
cis-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413805

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate (CID 59016471) is methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate is COC(=O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
The InChIKey is FZJPLMKKJUOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2O4S/c1-29-21(26)9-2-15-10-12-22(13-11-15,19-14-17(24)5-8-20(19)25)30(27,28)18-6-3-16(23)4-7-18/h3-8,14-15H,2,9-13H2,1H3.
What are the key properties of methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate has a molecular weight of 456.94 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate is sourced from PubChem (CID 59016471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).