ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate

C24H27ClF2O6S2 — CID 21048981

IUPACethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate
SMILESCCOC(=O)C(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C24H27ClF2O6S2/c1-3-33-23(28)22(34(2,29)30)14-16-10-12-24(13-11-16,20-15-18(26)6-9-21(20)27)35(31,32)19-7-4-17(25)5-8-19/h4-9,15-16,22H,3,10-14H2,1-2H3
InChIKeyJQXSDTRDJWHNRW-UHFFFAOYSA-N
MW549.06 g/mol
LogP4.84
Rot. Bonds8

About ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate

ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate (PubChem CID 21048981) has the molecular formula C24H27ClF2O6S2 and a molecular weight of 549.06 g/mol. Its IUPAC name is ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate
PubChem CID21048981
Molecular FormulaC24H27ClF2O6S2
Molecular Weight549.06 g/mol
Exact Mass548.09
IUPAC Nameethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate
SMILESCCOC(=O)C(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C24H27ClF2O6S2/c1-3-33-23(28)22(34(2,29)30)14-16-10-12-24(13-11-16,20-15-18(26)6-9-21(20)27)35(31,32)19-7-4-17(25)5-8-19/h4-9,15-16,22H,3,10-14H2,1-2H3
InChIKeyJQXSDTRDJWHNRW-UHFFFAOYSA-N
XLogP4.84
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate?
The IUPAC name of ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate (CID 21048981) is ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate.
What is the SMILES notation for ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate?
The canonical SMILES for ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate is CCOC(=O)C(CC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate?
The InChIKey is JQXSDTRDJWHNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2O6S2/c1-3-33-23(28)22(34(2,29)30)14-16-10-12-24(13-11-16,20-15-18(26)6-9-21(20)27)35(31,32)19-7-4-17(25)5-8-19/h4-9,15-16,22H,3,10-14H2,1-2H3.
What are the key properties of ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate?
ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate has a molecular weight of 549.06 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-2-methylsulfonylpropanoate is sourced from PubChem (CID 21048981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).