[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene

C20H23O5PS — CID 134923253

IUPAC[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene
SMILESCCOP(=O)(OCC)/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23O5PS/c1-3-24-26(21,25-4-2)20(17-11-14-18-12-7-5-8-13-18)27(22,23)19-15-9-6-10-16-19/h5-17H,3-4H2,1-2H3/b14-11+,20-17-
InChIKeyGDPLZCZQXWVUEY-DBAYFNDFSA-N
MW406.44 g/mol
LogP5.28
Rot. Bonds9

About [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene

[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene (PubChem CID 134923253) has the molecular formula C20H23O5PS and a molecular weight of 406.44 g/mol. Its IUPAC name is [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene
PubChem CID134923253
Molecular FormulaC20H23O5PS
Molecular Weight406.44 g/mol
Exact Mass406.10
IUPAC Name[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene
SMILESCCOP(=O)(OCC)/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H23O5PS/c1-3-24-26(21,25-4-2)20(17-11-14-18-12-7-5-8-13-18)27(22,23)19-15-9-6-10-16-19/h5-17H,3-4H2,1-2H3/b14-11+,20-17-
InChIKeyGDPLZCZQXWVUEY-DBAYFNDFSA-N
XLogP5.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(propan-2-yl) [(4-methylbenzenesulfonyl)oxy]methanephosphonate
CID 10893487
Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
CID 4193599
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
[Diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
CID 10091310
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
CID 10992486
1-(Dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene?
The IUPAC name of [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene (CID 134923253) is [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene.
What is the SMILES notation for [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene?
The canonical SMILES for [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene is CCOP(=O)(OCC)/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene?
The InChIKey is GDPLZCZQXWVUEY-DBAYFNDFSA-N. The full InChI is InChI=1S/C20H23O5PS/c1-3-24-26(21,25-4-2)20(17-11-14-18-12-7-5-8-13-18)27(22,23)19-15-9-6-10-16-19/h5-17H,3-4H2,1-2H3/b14-11+,20-17-.
What are the key properties of [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene?
[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene has a molecular weight of 406.44 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 134923253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).