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

C18H20ClO4PS — CID 15889538

IUPAC1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(Cl)cc1)S(=O)c1ccccc1
InChIInChI=1S/C18H20ClO4PS/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+
InChIKeyNXZUUTLYYYHGSS-NBVRZTHBSA-N
MW398.85 g/mol
LogP5.71
Rot. Bonds8

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

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene (PubChem CID 15889538) has the molecular formula C18H20ClO4PS and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene
PubChem CID15889538
Molecular FormulaC18H20ClO4PS
Molecular Weight398.85 g/mol
Exact Mass398.05
IUPAC Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(Cl)cc1)S(=O)c1ccccc1
InChIInChI=1S/C18H20ClO4PS/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+
InChIKeyNXZUUTLYYYHGSS-NBVRZTHBSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.71
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-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
CID 10992486
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene
CID 15889539
[(E)-2-(benzenesulfonyl)-2-diethoxyphosphorylethenyl]benzene
CID 13160450
[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene
CID 15890198
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-ethylbenzene
CID 15890199
[(1E,3Z)-4-(benzenesulfonyl)-4-diethoxyphosphorylbuta-1,3-dienyl]benzene
CID 134923253
Benzyl(4-chlorobenzenesulfonyloxymethyl)phosphinic acid, n-butyl ester
CID 86752202
1-(Benzenesulfonyl)-3-chloro-2-(diethoxyphosphorylmethyl)benzene
CID 117780521
[Butoxy(3-phenylpropyl)phosphoryl]methyl 4-chlorobenzenesulfonate
CID 140978801
1-[(S)-[(E)-1-diethoxyphosphoryl-2-phenylethenyl]sulfinyl]-4-methylbenzene
CID 11991478
4-chloro-2-diethoxyphosphoryl-1-[(E)-2-phenylethenyl]benzene
CID 71745401

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene?
The IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene (CID 15889538) is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene.
What is the SMILES notation for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene?
The canonical SMILES for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene is CCOP(=O)(OCC)/C(=C\c1ccc(Cl)cc1)S(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene?
The InChIKey is NXZUUTLYYYHGSS-NBVRZTHBSA-N. The full InChI is InChI=1S/C18H20ClO4PS/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-chlorobenzene?
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-chlorobenzene has a molecular weight of 398.85 g/mol, XLogP of 5.71, 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-chlorobenzene is sourced from PubChem (CID 15889538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).