1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene

C11H15ClFO5PS — CID 170637918

IUPAC1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClFO5PS/c1-3-17-19(14,18-4-2)11(13)20(15,16)10-7-5-9(12)6-8-10/h5-8,11H,3-4H2,1-2H3
InChIKeyAMXSDYJZMVZYJZ-UHFFFAOYSA-N
MW344.73 g/mol
LogP3.63
Rot. Bonds7

About 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene

1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene (PubChem CID 170637918) has the molecular formula C11H15ClFO5PS and a molecular weight of 344.73 g/mol. Its IUPAC name is 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene
PubChem CID170637918
Molecular FormulaC11H15ClFO5PS
Molecular Weight344.73 g/mol
Exact Mass344.01
IUPAC Name1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClFO5PS/c1-3-17-19(14,18-4-2)11(13)20(15,16)10-7-5-9(12)6-8-10/h5-8,11H,3-4H2,1-2H3
InChIKeyAMXSDYJZMVZYJZ-UHFFFAOYSA-N
XLogP3.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.73
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene?
The IUPAC name of 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene (CID 170637918) is 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene.
What is the SMILES notation for 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene?
The canonical SMILES for 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene is CCOP(=O)(OCC)C(F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene?
The InChIKey is AMXSDYJZMVZYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFO5PS/c1-3-17-19(14,18-4-2)11(13)20(15,16)10-7-5-9(12)6-8-10/h5-8,11H,3-4H2,1-2H3.
What are the key properties of 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene?
1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene has a molecular weight of 344.73 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[diethoxyphosphoryl(fluoro)methyl]sulfonylbenzene is sourced from PubChem (CID 170637918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).