[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene

C18H21O4PS — CID 15890198

IUPAC[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C18H21O4PS/c1-3-21-23(19,22-4-2)18(15-16-11-7-5-8-12-16)24(20)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+
InChIKeyFFNLERHEHVFCPD-OBGWFSINSA-N
MW364.40 g/mol
LogP5.06
Rot. Bonds8

About [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene

[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene (PubChem CID 15890198) has the molecular formula C18H21O4PS and a molecular weight of 364.40 g/mol. Its IUPAC name is [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene.

Molecular Properties

Compound Name[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene
PubChem CID15890198
Molecular FormulaC18H21O4PS
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene
SMILESCCOP(=O)(OCC)/C(=C\c1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C18H21O4PS/c1-3-21-23(19,22-4-2)18(15-16-11-7-5-8-12-16)24(20)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+
InChIKeyFFNLERHEHVFCPD-OBGWFSINSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.06
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

Diethyl P-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate
CID 4193599
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739
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
(4-(t-Butylsulfanyl)-benzyl)-phosphonic acid diethyl ester
CID 11726833
1-(Dimethoxyphosphorylmethylsulfinyl)-4-methylbenzene
CID 13012381
Diethyl [(p-tolylsulfonyl)ethynyl]phosphonate
CID 13843421

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene?
The IUPAC name of [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene (CID 15890198) is [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene.
What is the SMILES notation for [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene?
The canonical SMILES for [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene is CCOP(=O)(OCC)/C(=C\c1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene?
The InChIKey is FFNLERHEHVFCPD-OBGWFSINSA-N. The full InChI is InChI=1S/C18H21O4PS/c1-3-21-23(19,22-4-2)18(15-16-11-7-5-8-12-16)24(20)17-13-9-6-10-14-17/h5-15H,3-4H2,1-2H3/b18-15+.
What are the key properties of [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene?
[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene has a molecular weight of 364.40 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]benzene is sourced from PubChem (CID 15890198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).