ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate

C21H20ClF3O5S — CID 11340529

IUPACethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)CC(F)(/C(=C/c1ccc(Cl)cc1)OS(=O)(=O)c1ccc(C)cc1)C(F)F
InChIInChI=1S/C21H20ClF3O5S/c1-3-29-19(26)13-21(25,20(23)24)18(12-15-6-8-16(22)9-7-15)30-31(27,28)17-10-4-14(2)5-11-17/h4-12,20H,3,13H2,1-2H3/b18-12-
InChIKeyDSMMAIKEYJHGOY-PDGQHHTCSA-N
MW476.90 g/mol
LogP5.32
Rot. Bonds9

About ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate

ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (PubChem CID 11340529) has the molecular formula C21H20ClF3O5S and a molecular weight of 476.90 g/mol. Its IUPAC name is ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
PubChem CID11340529
Molecular FormulaC21H20ClF3O5S
Molecular Weight476.90 g/mol
Exact Mass476.07
IUPAC Nameethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)CC(F)(/C(=C/c1ccc(Cl)cc1)OS(=O)(=O)c1ccc(C)cc1)C(F)F
InChIInChI=1S/C21H20ClF3O5S/c1-3-29-19(26)13-21(25,20(23)24)18(12-15-6-8-16(22)9-7-15)30-31(27,28)17-10-4-14(2)5-11-17/h4-12,20H,3,13H2,1-2H3/b18-12-
InChIKeyDSMMAIKEYJHGOY-PDGQHHTCSA-N
XLogP5.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527370
ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527371
ethyl (Z)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxyhept-4-enoate
CID 11349924
ethyl (Z)-3-fluoro-4-(4-methylphenyl)sulfonyloxy-3-(trifluoromethyl)hept-4-enoate
CID 11395816
ethyl (E)-5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
CID 13771298
Ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-enoate
CID 54056618
ethyl (2E,4E)-5-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
CID 132501402

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The IUPAC name of ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (CID 11340529) is ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.
What is the SMILES notation for ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The canonical SMILES for ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is CCOC(=O)CC(F)(/C(=C/c1ccc(Cl)cc1)OS(=O)(=O)c1ccc(C)cc1)C(F)F.
What is the InChIKey of ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The InChIKey is DSMMAIKEYJHGOY-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20ClF3O5S/c1-3-29-19(26)13-21(25,20(23)24)18(12-15-6-8-16(22)9-7-15)30-31(27,28)17-10-4-14(2)5-11-17/h4-12,20H,3,13H2,1-2H3/b18-12-.
What are the key properties of ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate has a molecular weight of 476.90 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is sourced from PubChem (CID 11340529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).