(1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene

C21H34FO5PS — CID 134905256

IUPAC(1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(CCC(C)CCC=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34FO5PS/c1-6-26-28(23,27-7-2)21(22,17-16-19(5)13-11-12-18(3)4)29(24,25)20-14-9-8-10-15-20/h8-10,12,14-15,19H,6-7,11,13,16-17H2,1-5H3
InChIKeyWBFURWKVIFBZJH-UHFFFAOYSA-N
MW448.54 g/mol
LogP6.51
Rot. Bonds13

About (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene

(1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene (PubChem CID 134905256) has the molecular formula C21H34FO5PS and a molecular weight of 448.54 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
PubChem CID134905256
Molecular FormulaC21H34FO5PS
Molecular Weight448.54 g/mol
Exact Mass448.18
IUPAC Name(1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(CCC(C)CCC=C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H34FO5PS/c1-6-26-28(23,27-7-2)21(22,17-16-19(5)13-11-12-18(3)4)29(24,25)20-14-9-8-10-15-20/h8-10,12,14-15,19H,6-7,11,13,16-17H2,1-5H3
InChIKeyWBFURWKVIFBZJH-UHFFFAOYSA-N
XLogP6.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
Diethyl (((4-fluorophenyl)sulfonyl)methyl)phosphonate
CID 15921450
[Diethoxyphosphoryl(fluoro)methyl]sulfinylbenzene
CID 13866148
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
(Diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
CID 101266506
(1-Diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene
CID 102203033
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-methylbenzene
CID 10992486
Diethyl [(p-tolylsulfonyl)ethynyl]phosphonate
CID 13843421

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene?
The IUPAC name of (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene (CID 134905256) is (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene.
What is the SMILES notation for (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene?
The canonical SMILES for (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene is CCOP(=O)(OCC)C(F)(CCC(C)CCC=C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene?
The InChIKey is WBFURWKVIFBZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FO5PS/c1-6-26-28(23,27-7-2)21(22,17-16-19(5)13-11-12-18(3)4)29(24,25)20-14-9-8-10-15-20/h8-10,12,14-15,19H,6-7,11,13,16-17H2,1-5H3.
What are the key properties of (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene?
(1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene has a molecular weight of 448.54 g/mol, XLogP of 6.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene is sourced from PubChem (CID 134905256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).