1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene

C18H19Cl2O4PS — CID 15889539

IUPAC1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(Cl)cc1Cl)S(=O)c1ccccc1
InChIInChI=1S/C18H19Cl2O4PS/c1-3-23-25(21,24-4-2)18(26(22)16-8-6-5-7-9-16)12-14-10-11-15(19)13-17(14)20/h5-13H,3-4H2,1-2H3/b18-12+
InChIKeyLIJGQMIBOLEAQN-LDADJPATSA-N
MW433.29 g/mol
LogP6.37
Rot. Bonds8

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

1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene (PubChem CID 15889539) has the molecular formula C18H19Cl2O4PS and a molecular weight of 433.29 g/mol. Its IUPAC name is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene
PubChem CID15889539
Molecular FormulaC18H19Cl2O4PS
Molecular Weight433.29 g/mol
Exact Mass432.01
IUPAC Name1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccc(Cl)cc1Cl)S(=O)c1ccccc1
InChIInChI=1S/C18H19Cl2O4PS/c1-3-23-25(21,24-4-2)18(26(22)16-8-6-5-7-9-16)12-14-10-11-15(19)13-17(14)20/h5-13H,3-4H2,1-2H3/b18-12+
InChIKeyLIJGQMIBOLEAQN-LDADJPATSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 56.37
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-chlorobenzene
CID 15889538
[2-(2,4-Dichlorophenyl)phenyl]sulfanyl ethyl hydrogen phosphate
CID 70634213
1-(Benzenesulfonyl)-3-chloro-2-(diethoxyphosphorylmethyl)benzene
CID 117780521

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene?
The IUPAC name of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene (CID 15889539) is 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene.
What is the SMILES notation for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene?
The canonical SMILES for 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene is CCOP(=O)(OCC)/C(=C\c1ccc(Cl)cc1Cl)S(=O)c1ccccc1.
What is the InChIKey of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene?
The InChIKey is LIJGQMIBOLEAQN-LDADJPATSA-N. The full InChI is InChI=1S/C18H19Cl2O4PS/c1-3-23-25(21,24-4-2)18(26(22)16-8-6-5-7-9-16)12-14-10-11-15(19)13-17(14)20/h5-13H,3-4H2,1-2H3/b18-12+.
What are the key properties of 1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene?
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-2,4-dichlorobenzene has a molecular weight of 433.29 g/mol, XLogP of 6.37, 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]-2,4-dichlorobenzene is sourced from PubChem (CID 15889539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).