1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene

C20H25O4PS — CID 15890199

IUPAC1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(CC)cc1)S(=O)c1ccccc1
InChIInChI=1S/C20H25O4PS/c1-4-17-12-14-18(15-13-17)16-20(25(21,23-5-2)24-6-3)26(22)19-10-8-7-9-11-19/h7-16H,4-6H2,1-3H3/b20-16+
InChIKeyXVEFUQMZEZPHBN-CAPFRKAQSA-N
MW392.46 g/mol
LogP5.62
Rot. Bonds9

About 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene (PubChem CID 15890199) has the molecular formula C20H25O4PS and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene
PubChem CID15890199
Molecular FormulaC20H25O4PS
Molecular Weight392.46 g/mol
Exact Mass392.12
IUPAC Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(CC)cc1)S(=O)c1ccccc1
InChIInChI=1S/C20H25O4PS/c1-4-17-12-14-18(15-13-17)16-20(25(21,23-5-2)24-6-3)26(22)19-10-8-7-9-11-19/h7-16H,4-6H2,1-3H3/b20-16+
InChIKeyXVEFUQMZEZPHBN-CAPFRKAQSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
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
Diethyl [(p-tolylsulfonyl)ethynyl]phosphonate
CID 13843421
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene
CID 15889538
1-(1-Diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene
CID 85382604
1-(1-Diethoxyphosphoryl-2,2-dimethylcyclopropyl)sulfinyl-4-methylbenzene
CID 101949380
1-[(S)-diethoxyphosphorylmethylsulfinyl]-4-methylbenzene
CID 12193835
2-[1-Diethoxyphosphoryl-2-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene 1,1-dioxide
CID 24947109
(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
CID 59810544

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene?
The IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene (CID 15890199) is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene.
What is the SMILES notation for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene?
The canonical SMILES for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene is CCOP(=O)(OCC)/C(=C\c1ccc(CC)cc1)S(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene?
The InChIKey is XVEFUQMZEZPHBN-CAPFRKAQSA-N. The full InChI is InChI=1S/C20H25O4PS/c1-4-17-12-14-18(15-13-17)16-20(25(21,23-5-2)24-6-3)26(22)19-10-8-7-9-11-19/h7-16H,4-6H2,1-3H3/b20-16+.
What are the key properties of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene?
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene has a molecular weight of 392.46 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene is sourced from PubChem (CID 15890199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).