2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene

C17H27F2O4PS — CID 100915955

IUPAC2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene
SMILESCCCCC(CS(=O)c1ccccc1)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C17H27F2O4PS/c1-4-7-11-15(14-25(21)16-12-9-8-10-13-16)17(18,19)24(20,22-5-2)23-6-3/h8-10,12-13,15H,4-7,11,14H2,1-3H3
InChIKeyVDCICGQYVHOOEN-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.46
Rot. Bonds12

About 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene

2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene (PubChem CID 100915955) has the molecular formula C17H27F2O4PS and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene
PubChem CID100915955
Molecular FormulaC17H27F2O4PS
Molecular Weight396.44 g/mol
Exact Mass396.13
IUPAC Name2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene
SMILESCCCCC(CS(=O)c1ccccc1)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C17H27F2O4PS/c1-4-7-11-15(14-25(21)16-12-9-8-10-13-16)17(18,19)24(20,22-5-2)23-6-3/h8-10,12-13,15H,4-7,11,14H2,1-3H3
InChIKeyVDCICGQYVHOOEN-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.46
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 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene?
The IUPAC name of 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene (CID 100915955) is 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene.
What is the SMILES notation for 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene?
The canonical SMILES for 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene is CCCCC(CS(=O)c1ccccc1)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene?
The InChIKey is VDCICGQYVHOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2O4PS/c1-4-7-11-15(14-25(21)16-12-9-8-10-13-16)17(18,19)24(20,22-5-2)23-6-3/h8-10,12-13,15H,4-7,11,14H2,1-3H3.
What are the key properties of 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene?
2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene has a molecular weight of 396.44 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl(difluoro)methyl]hexylsulfinylbenzene is sourced from PubChem (CID 100915955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).