(1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene

C15H24FO5PS — CID 101149171

IUPAC(1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24FO5PS/c1-5-20-22(17,21-6-2)15(16,12-13(3)4)23(18,19)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
InChIKeyQNJOQAIIXPWACS-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.40
Rot. Bonds9

About (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene

(1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene (PubChem CID 101149171) has the molecular formula C15H24FO5PS and a molecular weight of 366.39 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
PubChem CID101149171
Molecular FormulaC15H24FO5PS
Molecular Weight366.39 g/mol
Exact Mass366.11
IUPAC Name(1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24FO5PS/c1-5-20-22(17,21-6-2)15(16,12-13(3)4)23(18,19)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3
InChIKeyQNJOQAIIXPWACS-UHFFFAOYSA-N
XLogP4.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-4,8-dimethylnon-7-enyl)sulfonylbenzene
CID 134905256
(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
Bis(2,2,2-trifluoroethoxy)phosphorylmethylsulfinylbenzene
CID 10905096
[Diethoxyphosphoryl(fluoro)methyl]sulfinylbenzene
CID 13866148
(1-Diethoxyphosphoryl-1-fluoroprop-2-ynyl)sulfonylbenzene
CID 102203033

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene?
The IUPAC name of (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene (CID 101149171) is (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene.
What is the SMILES notation for (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene?
The canonical SMILES for (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene is CCOP(=O)(OCC)C(F)(CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene?
The InChIKey is QNJOQAIIXPWACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FO5PS/c1-5-20-22(17,21-6-2)15(16,12-13(3)4)23(18,19)14-10-8-7-9-11-14/h7-11,13H,5-6,12H2,1-4H3.
What are the key properties of (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene?
(1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene has a molecular weight of 366.39 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-1-fluoro-3-methylbutyl)sulfonylbenzene is sourced from PubChem (CID 101149171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).