2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene

C15H23F2O5PS — CID 15305265

IUPAC2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C(CC)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23F2O5PS/c1-4-13(12-24(19,20)14-10-8-7-9-11-14)15(16,17)23(18,21-5-2)22-6-3/h7-11,13H,4-6,12H2,1-3H3
InChIKeyQPUHZMUEQQHOKF-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.35
Rot. Bonds10

About 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene

2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene (PubChem CID 15305265) has the molecular formula C15H23F2O5PS and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene
PubChem CID15305265
Molecular FormulaC15H23F2O5PS
Molecular Weight384.38 g/mol
Exact Mass384.10
IUPAC Name2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene
SMILESCCOP(=O)(OCC)C(F)(F)C(CC)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23F2O5PS/c1-4-13(12-24(19,20)14-10-8-7-9-11-14)15(16,17)23(18,21-5-2)22-6-3/h7-11,13H,4-6,12H2,1-3H3
InChIKeyQPUHZMUEQQHOKF-UHFFFAOYSA-N
XLogP4.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]butylsulfonylbenzene?
The IUPAC name of 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene (CID 15305265) is 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene.
What is the SMILES notation for 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene?
The canonical SMILES for 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene is CCOP(=O)(OCC)C(F)(F)C(CC)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene?
The InChIKey is QPUHZMUEQQHOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2O5PS/c1-4-13(12-24(19,20)14-10-8-7-9-11-14)15(16,17)23(18,21-5-2)22-6-3/h7-11,13H,4-6,12H2,1-3H3.
What are the key properties of 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene?
2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene has a molecular weight of 384.38 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl(difluoro)methyl]butylsulfonylbenzene is sourced from PubChem (CID 15305265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).