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

C21H21ClF2O4S — CID 69414787

IUPAC[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF2O4S/c1-2-20(25)28-16-9-11-21(12-10-16,18-13-15(23)5-8-19(18)24)29(26,27)17-6-3-14(22)4-7-17/h3-8,13,16H,2,9-12H2,1H3
InChIKeyPDVZRDIUEWNPCG-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.18
Rot. Bonds5

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

[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate (PubChem CID 69414787) has the molecular formula C21H21ClF2O4S and a molecular weight of 442.91 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
PubChem CID69414787
Molecular FormulaC21H21ClF2O4S
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC Name[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF2O4S/c1-2-20(25)28-16-9-11-21(12-10-16,18-13-15(23)5-8-19(18)24)29(26,27)17-6-3-14(22)4-7-17/h3-8,13,16H,2,9-12H2,1H3
InChIKeyPDVZRDIUEWNPCG-UHFFFAOYSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate (CID 69414787) is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate is CCC(=O)OC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
The InChIKey is PDVZRDIUEWNPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2O4S/c1-2-20(25)28-16-9-11-21(12-10-16,18-13-15(23)5-8-19(18)24)29(26,27)17-6-3-14(22)4-7-17/h3-8,13,16H,2,9-12H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate?
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate has a molecular weight of 442.91 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl] propanoate is sourced from PubChem (CID 69414787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).