ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate

C21H19F2NO7S — CID 11328817

IUPACethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H19F2NO7S/c1-3-30-21(25)16(12-15-6-8-17(9-7-15)24(26)27)13-19(20(22)23)31-32(28,29)18-10-4-14(2)5-11-18/h4-12H,3,13H2,1-2H3/b16-12-
InChIKeyLKCOJEMCLZLKPB-VBKFSLOCSA-N
MW467.45 g/mol
LogP4.75
Rot. Bonds9

About ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate

ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate (PubChem CID 11328817) has the molecular formula C21H19F2NO7S and a molecular weight of 467.45 g/mol. Its IUPAC name is ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate
PubChem CID11328817
Molecular FormulaC21H19F2NO7S
Molecular Weight467.45 g/mol
Exact Mass467.09
IUPAC Nameethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate
SMILESCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F
InChIInChI=1S/C21H19F2NO7S/c1-3-30-21(25)16(12-15-6-8-17(9-7-15)24(26)27)13-19(20(22)23)31-32(28,29)18-10-4-14(2)5-11-18/h4-12H,3,13H2,1-2H3/b16-12-
InChIKeyLKCOJEMCLZLKPB-VBKFSLOCSA-N
XLogP4.75
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 101247160
methyl (E)-2-[(4-methylphenyl)sulfonylmethyl]-3-(4-nitrophenyl)prop-2-enoate
CID 134918832
Ethyl(E/Z)-alpha-cyano-4-nitro-beta-(p-tosyloxy)cinnamate
CID 5368520
(4-Methylphenyl)sulfonyl 3-(4-nitrophenyl)prop-2-enoate
CID 57282889
N-[4-[(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide
CID 256996
N-[4-[(E)-(5-methyl-2-oxooxolan-3-ylidene)methyl]phenyl]-4-nitrobenzenesulfonamide
CID 6080183
[(E)-1-(4-methoxy-6-oxopyran-2-yl)-3-methyl-4-(4-nitrophenyl)but-3-en-2-yl] 4-methylbenzenesulfonate
CID 10005603
ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-5-phenylpent-2-enoate
CID 15256551
[(E)-3-(4-nitrophenyl)prop-2-enyl] 2-(4-methylphenyl)sulfonylpent-4-enoate
CID 101435766
ethyl (E)-4-(4-nitrophenyl)sulfonyloxy-3-phenylbut-2-enoate
CID 101594813
ethyl (Z)-3-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)prop-2-enoate
CID 177502534

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate?
The IUPAC name of ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate (CID 11328817) is ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate.
What is the SMILES notation for ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate?
The canonical SMILES for ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate is CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)CC(OS(=O)(=O)c1ccc(C)cc1)=C(F)F.
What is the InChIKey of ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate?
The InChIKey is LKCOJEMCLZLKPB-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H19F2NO7S/c1-3-30-21(25)16(12-15-6-8-17(9-7-15)24(26)27)13-19(20(22)23)31-32(28,29)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-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate?
ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate has a molecular weight of 467.45 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5,5-difluoro-4-(4-methylphenyl)sulfonyloxy-2-[(4-nitrophenyl)methylidene]pent-4-enoate is sourced from PubChem (CID 11328817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).