(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene

C13H19F2O5PS — CID 15305264

IUPAC(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19F2O5PS/c1-3-19-21(16,20-4-2)13(14,15)10-11-22(17,18)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyNLFVWTVYWYQTRF-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.71
Rot. Bonds9

About (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene

(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene (PubChem CID 15305264) has the molecular formula C13H19F2O5PS and a molecular weight of 356.33 g/mol. Its IUPAC name is (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene.

Molecular Properties

Compound Name(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
PubChem CID15305264
Molecular FormulaC13H19F2O5PS
Molecular Weight356.33 g/mol
Exact Mass356.07
IUPAC Name(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H19F2O5PS/c1-3-19-21(16,20-4-2)13(14,15)10-11-22(17,18)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKeyNLFVWTVYWYQTRF-UHFFFAOYSA-N
XLogP3.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-diethoxyphosphoryl-3,3-difluoropropyl)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

[(3S)-3-diethoxyphosphoryl-3-nitropentyl]sulfonylbenzene
CID 102526425
(benzenesulfonyl-diethoxyphosphoryl-fluoromethyl)phosphonic acid
CID 54283121
5-(benzenesulfonyl)-5-diethoxyphosphoryl-5-fluoropentan-2-one
CID 71696960
4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 57180123
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
N-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]benzenesulfonamide
CID 86605697
N-[diethoxyphosphoryl(diphenyl)methyl]-4-methylbenzenesulfonamide
CID 15852324
1-diethoxyphosphoryl-1,1-difluorohexane
CID 10445215
N-diethoxyphosphoryl-1,1,1-trifluoro-N-phenylmethanesulfonamide
CID 10498785
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
CID 86606190
2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
4-diethoxyphosphoryl-4,4-difluorobutan-1-amine;hydrochloride
CID 86678297

Frequently Asked Questions

What is the IUPAC name of (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene?
The IUPAC name of (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene (CID 15305264) is (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene.
What is the SMILES notation for (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene?
The canonical SMILES for (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene is CCOP(=O)(OCC)C(F)(F)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene?
The InChIKey is NLFVWTVYWYQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2O5PS/c1-3-19-21(16,20-4-2)13(14,15)10-11-22(17,18)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene?
(3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene has a molecular weight of 356.33 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diethoxyphosphoryl-3,3-difluoropropyl)sulfonylbenzene is sourced from PubChem (CID 15305264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).