[2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene

C16H25F2O4PS — CID 100915954

IUPAC[2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H25F2O4PS/c1-5-21-23(19,22-6-2)16(17,18)15(13(3)4)12-24(20)14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3
InChIKeyYKIOHLXSBMTORZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.93
Rot. Bonds10

About [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene

[2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene (PubChem CID 100915954) has the molecular formula C16H25F2O4PS and a molecular weight of 382.41 g/mol. Its IUPAC name is [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene.

Molecular Properties

Compound Name[2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene
PubChem CID100915954
Molecular FormulaC16H25F2O4PS
Molecular Weight382.41 g/mol
Exact Mass382.12
IUPAC Name[2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)C(C)C
InChIInChI=1S/C16H25F2O4PS/c1-5-21-23(19,22-6-2)16(17,18)15(13(3)4)12-24(20)14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3
InChIKeyYKIOHLXSBMTORZ-UHFFFAOYSA-N
XLogP4.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.93
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]-3-methylbutyl]sulfinylbenzene?
The IUPAC name of [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene (CID 100915954) is [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene.
What is the SMILES notation for [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene?
The canonical SMILES for [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene is CCOP(=O)(OCC)C(F)(F)C(CS(=O)c1ccccc1)C(C)C.
What is the InChIKey of [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene?
The InChIKey is YKIOHLXSBMTORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2O4PS/c1-5-21-23(19,22-6-2)16(17,18)15(13(3)4)12-24(20)14-10-8-7-9-11-14/h7-11,13,15H,5-6,12H2,1-4H3.
What are the key properties of [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene?
[2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene has a molecular weight of 382.41 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[diethoxyphosphoryl(difluoro)methyl]-3-methylbutyl]sulfinylbenzene is sourced from PubChem (CID 100915954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).