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

C18H20FO4PS — CID 10927055

IUPAC1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(F)cc1)S(=O)c1ccccc1
InChIInChI=1S/C18H20FO4PS/c1-3-22-24(20,23-4-2)18(14-15-10-12-16(19)13-11-15)25(21)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b18-14+
InChIKeyNTKASHBJPQDXPA-NBVRZTHBSA-N
MW382.39 g/mol
LogP5.20
Rot. Bonds8

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

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene (PubChem CID 10927055) has the molecular formula C18H20FO4PS and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
PubChem CID10927055
Molecular FormulaC18H20FO4PS
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(F)cc1)S(=O)c1ccccc1
InChIInChI=1S/C18H20FO4PS/c1-3-22-24(20,23-4-2)18(14-15-10-12-16(19)13-11-15)25(21)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b18-14+
InChIKeyNTKASHBJPQDXPA-NBVRZTHBSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.39
LogP ≤ 55.20
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-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
[Diethoxyphosphoryl(fluoro)methyl]sulfinylbenzene
CID 13866148
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene?
The IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene (CID 10927055) is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene?
The canonical SMILES for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene is CCOP(=O)(OCC)/C(=C\c1ccc(F)cc1)S(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene?
The InChIKey is NTKASHBJPQDXPA-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H20FO4PS/c1-3-22-24(20,23-4-2)18(14-15-10-12-16(19)13-11-15)25(21)17-8-6-5-7-9-17/h5-14H,3-4H2,1-2H3/b18-14+.
What are the key properties of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene?
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene has a molecular weight of 382.39 g/mol, XLogP of 5.20, 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-fluorobenzene is sourced from PubChem (CID 10927055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).