[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene

C18H28FO5PS — CID 101038522

IUPAC[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene
SMILESCCCCCC/C(=C(/F)P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28FO5PS/c1-4-7-8-12-15-17(18(19)25(20,23-5-2)24-6-3)26(21,22)16-13-10-9-11-14-16/h9-11,13-14H,4-8,12,15H2,1-3H3/b18-17+
InChIKeyHEQPUULSPVOOME-ISLYRVAYSA-N
MW406.46 g/mol
LogP5.84
Rot. Bonds12

About [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene

[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene (PubChem CID 101038522) has the molecular formula C18H28FO5PS and a molecular weight of 406.46 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene
PubChem CID101038522
Molecular FormulaC18H28FO5PS
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Name[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene
SMILESCCCCCC/C(=C(/F)P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H28FO5PS/c1-4-7-8-12-15-17(18(19)25(20,23-5-2)24-6-3)26(21,22)16-13-10-9-11-14-16/h9-11,13-14H,4-8,12,15H2,1-3H3/b18-17+
InChIKeyHEQPUULSPVOOME-ISLYRVAYSA-N
XLogP5.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl phenylthiomethylphosphonate
CID 99227
Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
Phosphoric acid, diethyl 1-(phenylthio)vinyl ester
CID 200572
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
Diethyl (phenylthiomethyl-13C)phosphonate
CID 87229060
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
CID 11035606
(1-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
(Diethoxyphosphoryl-fluoromethyl)sulfanylbenzene
CID 10468769
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739

Frequently Asked Questions

What is the IUPAC name of [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene?
The IUPAC name of [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene (CID 101038522) is [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene is CCCCCC/C(=C(/F)P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene?
The InChIKey is HEQPUULSPVOOME-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H28FO5PS/c1-4-7-8-12-15-17(18(19)25(20,23-5-2)24-6-3)26(21,22)16-13-10-9-11-14-16/h9-11,13-14H,4-8,12,15H2,1-3H3/b18-17+.
What are the key properties of [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene?
[(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene has a molecular weight of 406.46 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphoryl-1-fluorooct-1-en-2-yl]sulfonylbenzene is sourced from PubChem (CID 101038522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).