ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate

C21H19F3O5S — CID 15527368

IUPACethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccc(F)cc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H19F3O5S/c1-3-28-21(25)16(12-15-6-8-17(22)9-7-15)13-19(20(23)24)29-30(26,27)18-10-4-14(2)5-11-18/h4-12H,3,13H2,1-2H3/b16-12-
InChIKeyAOFTZKQNYLTEJO-VBKFSLOCSA-N
MW440.44 g/mol
LogP4.98
Rot. Bonds8

About ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate

ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate (PubChem CID 15527368) has the molecular formula C21H19F3O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
PubChem CID15527368
Molecular FormulaC21H19F3O5S
Molecular Weight440.44 g/mol
Exact Mass440.09
IUPAC Nameethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccc(F)cc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H19F3O5S/c1-3-28-21(25)16(12-15-6-8-17(22)9-7-15)13-19(20(23)24)29-30(26,27)18-10-4-14(2)5-11-18/h4-12H,3,13H2,1-2H3/b16-12-
InChIKeyAOFTZKQNYLTEJO-VBKFSLOCSA-N
XLogP4.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 11409450
ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
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
(E)-3-[1-(4-aminosulphonylphenyl)-1-(4-fluorophenyl)methylidene]dihydrofuran-2-one
CID 9819646
(E)-3-[1-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)methylidene]dihydrofuran-2-one
CID 9884605
4-[(Z)-(3-fluoro-4-methylphenyl)-(2-oxooxolan-3-ylidene)methyl]benzenesulfonamide
CID 9885270
(3Z)-3-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 15383977
(Z)-3-[1-(3-fluorophenyl)-1-(4-methanesulfonylphenyl)methylidene]dihydrofuran-2-one
CID 15383979
(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 15389153
ethyl (2E)-2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 15389154
2-[4-(Trifluoromethyl)phenyl]sulfonyloxypropyl 2-methylprop-2-enoate
CID 15508960

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The IUPAC name of ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate (CID 15527368) is ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate.
What is the SMILES notation for ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The canonical SMILES for ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate is CCOC(=O)/C(=C\c1ccc(F)cc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F.
What is the InChIKey of ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The InChIKey is AOFTZKQNYLTEJO-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H19F3O5S/c1-3-28-21(25)16(12-15-6-8-17(22)9-7-15)13-19(20(23)24)29-30(26,27)18-10-4-14(2)5-11-18/h4-12H,3,13H2,1-2H3/b16-12-.
What are the key properties of ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate has a molecular weight of 440.44 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate is sourced from PubChem (CID 15527368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).