ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate

C17H15ClF2O4S — CID 59750785

IUPACethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate
SMILESCCOC(=O)CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O4S/c1-2-24-17(21)10-16(14-9-12(19)5-8-15(14)20)25(22,23)13-6-3-11(18)4-7-13/h3-9,16H,2,10H2,1H3
InChIKeyVDSQXGGQUOTTNN-UHFFFAOYSA-N
MW388.82 g/mol
LogP4.09
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate

ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate (PubChem CID 59750785) has the molecular formula C17H15ClF2O4S and a molecular weight of 388.82 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate
PubChem CID59750785
Molecular FormulaC17H15ClF2O4S
Molecular Weight388.82 g/mol
Exact Mass388.03
IUPAC Nameethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate
SMILESCCOC(=O)CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF2O4S/c1-2-24-17(21)10-16(14-9-12(19)5-8-15(14)20)25(22,23)13-6-3-11(18)4-7-13/h3-9,16H,2,10H2,1H3
InChIKeyVDSQXGGQUOTTNN-UHFFFAOYSA-N
XLogP4.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.82
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mk-0752
CID 9803433
2-[4-(4-Chlorophenyl)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-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413805
Ethyl 6-[1-(2-chloro-4-fluorophenyl)-2-fluoroethyl]sulfonylcyclohexene-1-carboxylate
CID 44593512
trans-Methyl 4-(3-(4-chlorophenylsulfonyl)-3-(2,5-difluorophenyl)-1-methylcyclohexyl)butanoate
CID 44413753
3-(4-Chlorophenyl)-2-(4-methylphenyl)sulfonylpropanoic acid
CID 10783242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate (CID 59750785) is ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate is CCOC(=O)CC(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate?
The InChIKey is VDSQXGGQUOTTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O4S/c1-2-24-17(21)10-16(14-9-12(19)5-8-15(14)20)25(22,23)13-6-3-11(18)4-7-13/h3-9,16H,2,10H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate?
ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate has a molecular weight of 388.82 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propanoate is sourced from PubChem (CID 59750785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).