4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene

C18H22FO4PS — CID 56838512

IUPAC4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
SMILESCCOP(=O)(Cc1ccc(F)c(S(=O)c2ccc(C)cc2)c1)OCC
InChIInChI=1S/C18H22FO4PS/c1-4-22-24(20,23-5-2)13-15-8-11-17(19)18(12-15)25(21)16-9-6-14(3)7-10-16/h6-12H,4-5,13H2,1-3H3
InChIKeyVBXKBAKMHVHQHE-UHFFFAOYSA-N
MW384.41 g/mol
LogP5.07
Rot. Bonds8

About 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene

4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene (PubChem CID 56838512) has the molecular formula C18H22FO4PS and a molecular weight of 384.41 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
PubChem CID56838512
Molecular FormulaC18H22FO4PS
Molecular Weight384.41 g/mol
Exact Mass384.10
IUPAC Name4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
SMILESCCOP(=O)(Cc1ccc(F)c(S(=O)c2ccc(C)cc2)c1)OCC
InChIInChI=1S/C18H22FO4PS/c1-4-22-24(20,23-5-2)13-15-8-11-17(19)18(12-15)25(21)16-9-6-14(3)7-10-16/h6-12H,4-5,13H2,1-3H3
InChIKeyVBXKBAKMHVHQHE-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 55.07
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-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
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
1-(1-Diethoxyphosphoryl-2,2-dimethylcyclopropyl)sulfinyl-4-methylbenzene
CID 101949380
1-[(S)-diethoxyphosphorylmethylsulfinyl]-4-methylbenzene
CID 12193835
1-[Bis(2,2,2-trifluoroethoxy)phosphorylmethyl]-4-methylsulfonylbenzene
CID 20814944
1-[Dimethoxyphosphoryl(fluoro)methyl]-4-methylsulfonylbenzene
CID 20814945

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene (CID 56838512) is 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene is CCOP(=O)(Cc1ccc(F)c(S(=O)c2ccc(C)cc2)c1)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene?
The InChIKey is VBXKBAKMHVHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FO4PS/c1-4-22-24(20,23-5-2)13-15-8-11-17(19)18(12-15)25(21)16-9-6-14(3)7-10-16/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene?
4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene has a molecular weight of 384.41 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene is sourced from PubChem (CID 56838512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).