1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene

C11H16FO5PS — CID 15921450

IUPAC1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(F)cc1)OCC
InChIInChI=1S/C11H16FO5PS/c1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyUBQWMBMEKGFKOK-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.82
Rot. Bonds7

About 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene

1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene (PubChem CID 15921450) has the molecular formula C11H16FO5PS and a molecular weight of 310.28 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene
PubChem CID15921450
Molecular FormulaC11H16FO5PS
Molecular Weight310.28 g/mol
Exact Mass310.04
IUPAC Name1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(F)cc1)OCC
InChIInChI=1S/C11H16FO5PS/c1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyUBQWMBMEKGFKOK-UHFFFAOYSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.82
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-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene?
The IUPAC name of 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene (CID 15921450) is 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene?
The canonical SMILES for 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene is CCOP(=O)(CS(=O)(=O)c1ccc(F)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene?
The InChIKey is UBQWMBMEKGFKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FO5PS/c1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene?
1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene has a molecular weight of 310.28 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethylsulfonyl)-4-fluorobenzene is sourced from PubChem (CID 15921450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).