2-diethoxyphosphorylethylsulfinylbenzene

C12H19O4PS — CID 12956686

IUPAC2-diethoxyphosphorylethylsulfinylbenzene
SMILESCCOP(=O)(CCS(=O)c1ccccc1)OCC
InChIInChI=1S/C12H19O4PS/c1-3-15-17(13,16-4-2)10-11-18(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWQEJXGCTDTZGBY-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.06
Rot. Bonds8

About 2-diethoxyphosphorylethylsulfinylbenzene

2-diethoxyphosphorylethylsulfinylbenzene (PubChem CID 12956686) has the molecular formula C12H19O4PS and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-diethoxyphosphorylethylsulfinylbenzene.

Molecular Properties

Compound Name2-diethoxyphosphorylethylsulfinylbenzene
PubChem CID12956686
Molecular FormulaC12H19O4PS
Molecular Weight290.32 g/mol
Exact Mass290.07
IUPAC Name2-diethoxyphosphorylethylsulfinylbenzene
SMILESCCOP(=O)(CCS(=O)c1ccccc1)OCC
InChIInChI=1S/C12H19O4PS/c1-3-15-17(13,16-4-2)10-11-18(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyWQEJXGCTDTZGBY-UHFFFAOYSA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.06
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

2-diethoxyphosphorylethylbenzene
CID 3448525
4-(benzenesulfinyl)-N-[bis(diethoxyphosphoryl)methyl]butan-1-amine
CID 15230147
1-(diethoxyphosphorylmethylsulfinyl)-3-methylbenzene
CID 71412171
octadecylsulfinylbenzene
CID 10937741
3-diethoxyphosphorylpropyl(diphenyl)phosphane
CID 54349013
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
ethylsulfinylbenzene;palladium
CID 174712422
N-(2-diethoxyphosphorylethyl)-1-phenylmethanimine
CID 172686597
4-(2-diethoxyphosphorylethyl)-N,N-diphenylaniline
CID 170420991
(2S)-N,N'-bis(2-diethoxyphosphorylethyl)-1,2-diphenylethane-1,2-diamine
CID 58650642
(Z)-3-diethoxyphosphoryl-N-phenylmethoxypropan-1-imine
CID 102508862
2-[(S)-phenylsulfinyl]ethanamine
CID 51410895

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylethylsulfinylbenzene?
The IUPAC name of 2-diethoxyphosphorylethylsulfinylbenzene (CID 12956686) is 2-diethoxyphosphorylethylsulfinylbenzene.
What is the SMILES notation for 2-diethoxyphosphorylethylsulfinylbenzene?
The canonical SMILES for 2-diethoxyphosphorylethylsulfinylbenzene is CCOP(=O)(CCS(=O)c1ccccc1)OCC.
What is the InChIKey of 2-diethoxyphosphorylethylsulfinylbenzene?
The InChIKey is WQEJXGCTDTZGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O4PS/c1-3-15-17(13,16-4-2)10-11-18(14)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of 2-diethoxyphosphorylethylsulfinylbenzene?
2-diethoxyphosphorylethylsulfinylbenzene has a molecular weight of 290.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylethylsulfinylbenzene is sourced from PubChem (CID 12956686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).