ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate

C21H20F2O5S — CID 15527367

IUPACethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H20F2O5S/c1-3-27-21(24)17(13-16-7-5-4-6-8-16)14-19(20(22)23)28-29(25,26)18-11-9-15(2)10-12-18/h4-13H,3,14H2,1-2H3/b17-13-
InChIKeySIVCCIDALTYLCQ-LGMDPLHJSA-N
MW422.45 g/mol
LogP4.85
Rot. Bonds8

About ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate

ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (PubChem CID 15527367) has the molecular formula C21H20F2O5S and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
PubChem CID15527367
Molecular FormulaC21H20F2O5S
Molecular Weight422.45 g/mol
Exact Mass422.10
IUPAC Nameethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccccc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H20F2O5S/c1-3-27-21(24)17(13-16-7-5-4-6-8-16)14-19(20(22)23)28-29(25,26)18-11-9-15(2)10-12-18/h4-13H,3,14H2,1-2H3/b17-13-
InChIKeySIVCCIDALTYLCQ-LGMDPLHJSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The IUPAC name of ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (CID 15527367) is ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.
What is the SMILES notation for ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The canonical SMILES for ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is CCOC(=O)/C(=C\c1ccccc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F.
What is the InChIKey of ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The InChIKey is SIVCCIDALTYLCQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H20F2O5S/c1-3-27-21(24)17(13-16-7-5-4-6-8-16)14-19(20(22)23)28-29(25,26)18-11-9-15(2)10-12-18/h4-13H,3,14H2,1-2H3/b17-13-.
What are the key properties of ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate has a molecular weight of 422.45 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-benzylidene-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is sourced from PubChem (CID 15527367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).