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

C19H23O4PS — CID 10992486

IUPAC1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(C)cc1)S(=O)c1ccccc1
InChIInChI=1S/C19H23O4PS/c1-4-22-24(20,23-5-2)19(15-17-13-11-16(3)12-14-17)25(21)18-9-7-6-8-10-18/h6-15H,4-5H2,1-3H3/b19-15+
InChIKeyHHEQPHIXTFIMTR-XDJHFCHBSA-N
MW378.43 g/mol
LogP5.37
Rot. Bonds8

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

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene (PubChem CID 10992486) has the molecular formula C19H23O4PS and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
PubChem CID10992486
Molecular FormulaC19H23O4PS
Molecular Weight378.43 g/mol
Exact Mass378.11
IUPAC Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(C)cc1)S(=O)c1ccccc1
InChIInChI=1S/C19H23O4PS/c1-4-22-24(20,23-5-2)19(15-17-13-11-16(3)12-14-17)25(21)18-9-7-6-8-10-18/h6-15H,4-5H2,1-3H3/b19-15+
InChIKeyHHEQPHIXTFIMTR-XDJHFCHBSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.37
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
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
[Diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylmethylbenzene
CID 10091310
1-(Dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381
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
Ethyl hydrogen 4-mesyl-benzylphosphonate
CID 23274689

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene?
The IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene (CID 10992486) is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene?
The canonical SMILES for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene is CCOP(=O)(OCC)/C(=C\c1ccc(C)cc1)S(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene?
The InChIKey is HHEQPHIXTFIMTR-XDJHFCHBSA-N. The full InChI is InChI=1S/C19H23O4PS/c1-4-22-24(20,23-5-2)19(15-17-13-11-16(3)12-14-17)25(21)18-9-7-6-8-10-18/h6-15H,4-5H2,1-3H3/b19-15+.
What are the key properties of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene?
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene has a molecular weight of 378.43 g/mol, XLogP of 5.37, 8 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-methylbenzene is sourced from PubChem (CID 10992486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).