ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate

C36H32BrN2O4PS — CID 15471571

IUPACethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCOC(=O)C(C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H32BrN2O4PS/c1-2-43-36(40)35(27-34(28-23-25-29(37)26-24-28)38-39-45(41,42)33-21-13-6-14-22-33)44(30-15-7-3-8-16-30,31-17-9-4-10-18-31)32-19-11-5-12-20-32/h3-26,39H,2,27H2,1H3/b38-34-
InChIKeyQBQOHPWGAUFEJP-RXJYLVDRSA-N
MW699.61 g/mol
LogP6.25
Rot. Bonds11

About ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate

ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate (PubChem CID 15471571) has the molecular formula C36H32BrN2O4PS and a molecular weight of 699.61 g/mol. Its IUPAC name is ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate.

Molecular Properties

Compound Nameethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate
PubChem CID15471571
Molecular FormulaC36H32BrN2O4PS
Molecular Weight699.61 g/mol
Exact Mass698.10
IUPAC Nameethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate
SMILESCCOC(=O)C(C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H32BrN2O4PS/c1-2-43-36(40)35(27-34(28-23-25-29(37)26-24-28)38-39-45(41,42)33-21-13-6-14-22-33)44(30-15-7-3-8-16-30,31-17-9-4-10-18-31)32-19-11-5-12-20-32/h3-26,39H,2,27H2,1H3/b38-34-
InChIKeyQBQOHPWGAUFEJP-RXJYLVDRSA-N
XLogP6.25
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromophenyl)ethylideneamino]benzenesulfonamide
CID 5000888
N-[1-(4-chlorophenyl)propylideneamino]benzenesulfonamide
CID 840428
ethyl 3-amino-3-(benzenesulfonylhydrazinylidene)propanoate
CID 5192357
4-methyl-N-[(E)-1-phenylpropylideneamino]benzenesulfonamide
CID 6374388
diethyl 2-[2-(benzenesulfonyl)hydrazinyl]-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 102408278
4-amino-N-[(Z)-1-phenylpropylideneamino]benzenesulfonamide
CID 5354741
ethyl 5-methyl-2-(triphenyl-lambda5-phosphanylidene)hex-4-enoate
CID 10716806
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236
ethyl 5-[(E)-N-[(4-bromophenyl)sulfonylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135679785
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
N-[(E)-1,2-diphenylethylideneamino]-4-methylbenzenesulfonamide
CID 6370396
ethyl 4-(2-ethoxy-2-oxoacetyl)sulfanyl-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 10097777

Frequently Asked Questions

What is the IUPAC name of ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate?
The IUPAC name of ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate (CID 15471571) is ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate.
What is the SMILES notation for ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate?
The canonical SMILES for ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate is CCOC(=O)C(C/C(=N/NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate?
The InChIKey is QBQOHPWGAUFEJP-RXJYLVDRSA-N. The full InChI is InChI=1S/C36H32BrN2O4PS/c1-2-43-36(40)35(27-34(28-23-25-29(37)26-24-28)38-39-45(41,42)33-21-13-6-14-22-33)44(30-15-7-3-8-16-30,31-17-9-4-10-18-31)32-19-11-5-12-20-32/h3-26,39H,2,27H2,1H3/b38-34-.
What are the key properties of ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate?
ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate has a molecular weight of 699.61 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-(benzenesulfonylhydrazinylidene)-4-(4-bromophenyl)-2-(triphenyl-λ5-phosphanylidene)butanoate is sourced from PubChem (CID 15471571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).