[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene

C19H23F2O4PS — CID 11122569

IUPAC[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23F2O4PS/c1-3-24-26(22,25-4-2)19(20,21)18(16-11-7-5-8-12-16)15-27(23)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3
InChIKeyWWZGEGTYIFEKTB-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.44
Rot. Bonds10

About [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene

[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene (PubChem CID 11122569) has the molecular formula C19H23F2O4PS and a molecular weight of 416.43 g/mol. Its IUPAC name is [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene.

Molecular Properties

Compound Name[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene
PubChem CID11122569
Molecular FormulaC19H23F2O4PS
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC Name[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H23F2O4PS/c1-3-24-26(22,25-4-2)19(20,21)18(16-11-7-5-8-12-16)15-27(23)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3
InChIKeyWWZGEGTYIFEKTB-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene?
The IUPAC name of [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene (CID 11122569) is [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene.
What is the SMILES notation for [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene?
The canonical SMILES for [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene is CCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene?
The InChIKey is WWZGEGTYIFEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2O4PS/c1-3-24-26(22,25-4-2)19(20,21)18(16-11-7-5-8-12-16)15-27(23)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3.
What are the key properties of [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene?
[3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene has a molecular weight of 416.43 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfinyl)-1-diethoxyphosphoryl-1,1-difluoropropan-2-yl]benzene is sourced from PubChem (CID 11122569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).