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

C21H18Cl2F2O5S — CID 15527370

IUPACethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)cc1Cl)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H18Cl2F2O5S/c1-3-29-21(26)15(10-14-6-7-16(22)12-18(14)23)11-19(20(24)25)30-31(27,28)17-8-4-13(2)5-9-17/h4-10,12H,3,11H2,1-2H3/b15-10-
InChIKeySNYMVWODKUFWEJ-GDNBJRDFSA-N
MW491.34 g/mol
LogP6.15
Rot. Bonds8

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

ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (PubChem CID 15527370) has the molecular formula C21H18Cl2F2O5S and a molecular weight of 491.34 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
PubChem CID15527370
Molecular FormulaC21H18Cl2F2O5S
Molecular Weight491.34 g/mol
Exact Mass490.02
IUPAC Nameethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccc(Cl)cc1Cl)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H18Cl2F2O5S/c1-3-29-21(26)15(10-14-6-7-16(22)12-18(14)23)11-19(20(24)25)30-31(27,28)17-8-4-13(2)5-9-17/h4-10,12H,3,11H2,1-2H3/b15-10-
InChIKeySNYMVWODKUFWEJ-GDNBJRDFSA-N
XLogP6.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 56.15
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-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527367
ethyl (2Z)-5,5-difluoro-2-[(4-fluorophenyl)methylidene]-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527368
ethyl (2Z)-2-[(4-chlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 15527371
ethyl (Z)-5-(4-chlorophenyl)-3-(difluoromethyl)-3-fluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
CID 11340529
ethyl (2E,4E)-5-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyloxypenta-2,4-dienoate
CID 132501397
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 (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The IUPAC name of ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (CID 15527370) is ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.
What is the SMILES notation for ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The canonical SMILES for ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is CCOC(=O)/C(=C\c1ccc(Cl)cc1Cl)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F.
What is the InChIKey of ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The InChIKey is SNYMVWODKUFWEJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H18Cl2F2O5S/c1-3-29-21(26)15(10-14-6-7-16(22)12-18(14)23)11-19(20(24)25)30-31(27,28)17-8-4-13(2)5-9-17/h4-10,12H,3,11H2,1-2H3/b15-10-.
What are the key properties of ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate has a molecular weight of 491.34 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is sourced from PubChem (CID 15527370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).