(1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene

C13H16FO5PS — CID 102203033

IUPAC(1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene
SMILESC#CC(F)(P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16FO5PS/c1-4-13(14,20(15,18-5-2)19-6-3)21(16,17)12-10-8-7-9-11-12/h1,7-11H,5-6H2,2-3H3
InChIKeyMOIYXINJLFXQHY-UHFFFAOYSA-N
MW334.31 g/mol
LogP2.98
Rot. Bonds7

About (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene

(1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene (PubChem CID 102203033) has the molecular formula C13H16FO5PS and a molecular weight of 334.31 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene
PubChem CID102203033
Molecular FormulaC13H16FO5PS
Molecular Weight334.31 g/mol
Exact Mass334.04
IUPAC Name(1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene
SMILESC#CC(F)(P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16FO5PS/c1-4-13(14,20(15,18-5-2)19-6-3)21(16,17)12-10-8-7-9-11-12/h1,7-11H,5-6H2,2-3H3
InChIKeyMOIYXINJLFXQHY-UHFFFAOYSA-N
XLogP2.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl fluoro(phenylsulfonyl)methylphosphonate
CID 11833843
Phosphoric acid, diethyl 1-(phenylthio)vinyl ester
CID 200572
Diethyl ((phenylsulfonyl)methyl)phosphonate
CID 10891636
[(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
Diethoxyphosphoryl-methylsulfinyl-benzene
CID 10858739
Diethyl (((4-fluorophenyl)sulfonyl)methyl)phosphonate
CID 15921450
Bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfinylbenzene
CID 10905096
[Diethoxyphosphoryl(fluoro)methyl]sulfinylbenzene
CID 13866148
[Chloro(diethoxyphosphoryl)methyl]sulfinylbenzene
CID 14938008

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene?
The IUPAC name of (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene (CID 102203033) is (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene.
What is the SMILES notation for (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene?
The canonical SMILES for (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene is C#CC(F)(P(=O)(OCC)OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene?
The InChIKey is MOIYXINJLFXQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FO5PS/c1-4-13(14,20(15,18-5-2)19-6-3)21(16,17)12-10-8-7-9-11-12/h1,7-11H,5-6H2,2-3H3.
What are the key properties of (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene?
(1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene has a molecular weight of 334.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene is sourced from PubChem (CID 102203033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).