1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene

C21H30O6P2S — CID 54111184

IUPAC1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene
SMILESCCOP(=O)(OCC)C(c1ccc(Sc2ccccc2)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C21H30O6P2S/c1-5-24-28(22,25-6-2)21(29(23,26-7-3)27-8-4)18-14-16-20(17-15-18)30-19-12-10-9-11-13-19/h9-17,21H,5-8H2,1-4H3
InChIKeyNHEUANSTNHHJFM-UHFFFAOYSA-N
MW472.48 g/mol
LogP7.37
Rot. Bonds13

About 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene

1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene (PubChem CID 54111184) has the molecular formula C21H30O6P2S and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene
PubChem CID54111184
Molecular FormulaC21H30O6P2S
Molecular Weight472.48 g/mol
Exact Mass472.12
IUPAC Name1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene
SMILESCCOP(=O)(OCC)C(c1ccc(Sc2ccccc2)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C21H30O6P2S/c1-5-24-28(22,25-6-2)21(29(23,26-7-3)27-8-4)18-14-16-20(17-15-18)30-19-12-10-9-11-13-19/h9-17,21H,5-8H2,1-4H3
InChIKeyNHEUANSTNHHJFM-UHFFFAOYSA-N
XLogP7.37
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
1-Diethoxyphosphorylsulfanyl-4-methylbenzene
CID 6422588
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
2-Ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2lambda5-oxaphosphinine 2-oxide
CID 135010102
1-[Diethoxyphosphoryl(difluoro)methyl]-4-methylsulfanylbenzene
CID 166444638
[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
Diethyl [(p-tolylsulfonyl)ethynyl]phosphonate
CID 13843421
1-(1-Diethoxyphosphorylcyclopropyl)sulfinyl-4-methylbenzene
CID 85382604

Frequently Asked Questions

What is the IUPAC name of 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene?
The IUPAC name of 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene (CID 54111184) is 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene?
The canonical SMILES for 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene is CCOP(=O)(OCC)C(c1ccc(Sc2ccccc2)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene?
The InChIKey is NHEUANSTNHHJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6P2S/c1-5-24-28(22,25-6-2)21(29(23,26-7-3)27-8-4)18-14-16-20(17-15-18)30-19-12-10-9-11-13-19/h9-17,21H,5-8H2,1-4H3.
What are the key properties of 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene?
1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene has a molecular weight of 472.48 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(diethoxyphosphoryl)methyl]-4-phenylsulfanylbenzene is sourced from PubChem (CID 54111184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).