[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene

C13H17F2O5PS — CID 11035606

IUPAC[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17F2O5PS/c1-3-19-21(16,20-4-2)13(14,15)10-11-22(17,18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeyZMZJBOYHTJIDHJ-ZHACJKMWSA-N
MW354.31 g/mol
LogP3.83
Rot. Bonds8

About [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene

[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene (PubChem CID 11035606) has the molecular formula C13H17F2O5PS and a molecular weight of 354.31 g/mol. Its IUPAC name is [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene.

Molecular Properties

Compound Name[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
PubChem CID11035606
Molecular FormulaC13H17F2O5PS
Molecular Weight354.31 g/mol
Exact Mass354.05
IUPAC Name[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17F2O5PS/c1-3-19-21(16,20-4-2)13(14,15)10-11-22(17,18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+
InChIKeyZMZJBOYHTJIDHJ-ZHACJKMWSA-N
XLogP3.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-Diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
CID 101149171
(Diethoxyphosphoryl-fluoromethyl)sulfanylbenzene
CID 10468769
1-(Diethoxyphosphorylmethyl)-4-(trifluoromethylsulfonyl)benzene
CID 59609959
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739
Diethyl (((4-fluorophenyl)sulfonyl)methyl)phosphonate
CID 15921450
2-(Benzenesulfonyl)ethyl trifluoromethanesulfonate
CID 10781786
Bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfinylbenzene
CID 10905096

Frequently Asked Questions

What is the IUPAC name of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene?
The IUPAC name of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene (CID 11035606) is [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene.
What is the SMILES notation for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene?
The canonical SMILES for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene is CCOP(=O)(OCC)C(F)(F)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene?
The InChIKey is ZMZJBOYHTJIDHJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H17F2O5PS/c1-3-19-21(16,20-4-2)13(14,15)10-11-22(17,18)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3/b11-10+.
What are the key properties of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene?
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene has a molecular weight of 354.31 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]sulfonylbenzene is sourced from PubChem (CID 11035606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).