ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate

C21H19BrF2O5S — CID 11409450

IUPACethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1cccc(Br)c1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H19BrF2O5S/c1-3-28-21(25)16(11-15-5-4-6-17(22)12-15)13-19(20(23)24)29-30(26,27)18-9-7-14(2)8-10-18/h4-12H,3,13H2,1-2H3/b16-11-
InChIKeyHNYMABXPDUBNPZ-WJDWOHSUSA-N
MW501.35 g/mol
LogP5.61
Rot. Bonds8

About ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate

ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (PubChem CID 11409450) has the molecular formula C21H19BrF2O5S and a molecular weight of 501.35 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
PubChem CID11409450
Molecular FormulaC21H19BrF2O5S
Molecular Weight501.35 g/mol
Exact Mass500.01
IUPAC Nameethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate
SMILESCCOC(=O)/C(=C\c1cccc(Br)c1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H19BrF2O5S/c1-3-28-21(25)16(11-15-5-4-6-17(22)12-15)13-19(20(23)24)29-30(26,27)18-9-7-14(2)8-10-18/h4-12H,3,13H2,1-2H3/b16-11-
InChIKeyHNYMABXPDUBNPZ-WJDWOHSUSA-N
XLogP5.61
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.35
LogP ≤ 55.61
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
4-(3-Bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 54014530
Ethyl 2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 54091207
(3Z)-3-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70194042
3-[(3-Bromophenyl)-(4-methylsulfonylphenyl)methylidene]oxolan-2-one
CID 70194044
(E)-4-(3-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70221983
ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The IUPAC name of ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate (CID 11409450) is ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate.
What is the SMILES notation for ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The canonical SMILES for ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is CCOC(=O)/C(=C\c1cccc(Br)c1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F.
What is the InChIKey of ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
The InChIKey is HNYMABXPDUBNPZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19BrF2O5S/c1-3-28-21(25)16(11-15-5-4-6-17(22)12-15)13-19(20(23)24)29-30(26,27)18-9-7-14(2)8-10-18/h4-12H,3,13H2,1-2H3/b16-11-.
What are the key properties of ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate?
ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate has a molecular weight of 501.35 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3-bromophenyl)methylidene]-5,5-difluoro-4-(4-methylphenyl)sulfonyloxypent-4-enoate is sourced from PubChem (CID 11409450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).