(diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene

C17H20FO3PS — CID 101266506

IUPAC(diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
SMILESCCOP(=O)(OCC)C(F)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20FO3PS/c1-3-20-22(19,21-4-2)17(18,15-11-7-5-8-12-15)23-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyJXFXDINXKJYWDQ-UHFFFAOYSA-N
MW354.38 g/mol
LogP5.82
Rot. Bonds8

About (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene

(diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene (PubChem CID 101266506) has the molecular formula C17H20FO3PS and a molecular weight of 354.38 g/mol. Its IUPAC name is (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene.

Molecular Properties

Compound Name(diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
PubChem CID101266506
Molecular FormulaC17H20FO3PS
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name(diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene
SMILESCCOP(=O)(OCC)C(F)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C17H20FO3PS/c1-3-20-22(19,21-4-2)17(18,15-11-7-5-8-12-15)23-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyJXFXDINXKJYWDQ-UHFFFAOYSA-N
XLogP5.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 55.82
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

Phosphorothioic acid, O,O-diethyl S-(2-(p-tolylthio)ethyl) ester
CID 24841789
1-[(E)-2-(benzenesulfinyl)-2-diethoxyphosphorylethenyl]-4-fluorobenzene
CID 10927055
(1-Diethoxyphosphoryl-1-fluoro-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
4-(Diethoxyphosphorylmethyl)-1-fluoro-2-(4-methylphenyl)sulfinylbenzene
CID 56838512
2-Ethoxy-3,3-difluoro-6,6-dimethyl-5-(4-methylphenyl)sulfanyl-1,2lambda5-oxaphosphinine 2-oxide
CID 135010102
[(E)-2-chloro-1-[diethoxyphosphoryl(difluoro)methyl]sulfanyl-2-phenylethenyl]benzene
CID 139189673
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
[Diethoxyphosphoryl(phenylsulfanyl)methyl]sulfanylbenzene
CID 10361683
Diethyl (5-Phenyl-2-thienyl)phosphonate
CID 138980701

Frequently Asked Questions

What is the IUPAC name of (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene?
The IUPAC name of (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene (CID 101266506) is (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene.
What is the SMILES notation for (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene?
The canonical SMILES for (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene is CCOP(=O)(OCC)C(F)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene?
The InChIKey is JXFXDINXKJYWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FO3PS/c1-3-20-22(19,21-4-2)17(18,15-11-7-5-8-12-15)23-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3.
What are the key properties of (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene?
(diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene has a molecular weight of 354.38 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (diethoxyphosphoryl-fluoro-phenylsulfanylmethyl)benzene is sourced from PubChem (CID 101266506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).