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

C23H25ClF2O4S — CID 23590956

IUPACethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClF2O4S/c1-3-30-22(27)15(2)16-10-12-23(13-11-16,20-14-18(25)6-9-21(20)26)31(28,29)19-7-4-17(24)5-8-19/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyQYTZUQVCMNEINE-UHFFFAOYSA-N
MW470.97 g/mol
LogP5.68
Rot. Bonds6

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

ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate (PubChem CID 23590956) has the molecular formula C23H25ClF2O4S and a molecular weight of 470.97 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
PubChem CID23590956
Molecular FormulaC23H25ClF2O4S
Molecular Weight470.97 g/mol
Exact Mass470.11
IUPAC Nameethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25ClF2O4S/c1-3-30-22(27)15(2)16-10-12-23(13-11-16,20-14-18(25)6-9-21(20)26)31(28,29)19-7-4-17(24)5-8-19/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyQYTZUQVCMNEINE-UHFFFAOYSA-N
XLogP5.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate (CID 23590956) is ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate is CCOC(=O)C(C)C1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
The InChIKey is QYTZUQVCMNEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2O4S/c1-3-30-22(27)15(2)16-10-12-23(13-11-16,20-14-18(25)6-9-21(20)26)31(28,29)19-7-4-17(24)5-8-19/h4-9,14-16H,3,10-13H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate?
ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate has a molecular weight of 470.97 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]propanoate is sourced from PubChem (CID 23590956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).