2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C11H12F2N2O4S — CID 119052693

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1CCOCC(F)F
InChIInChI=1S/C11H12F2N2O4S/c12-10(13)7-19-6-5-15-11(16)14-8-3-1-2-4-9(8)20(15,17)18/h1-4,10H,5-7H2,(H,14,16)
InChIKeyXFTJQTMWPLWIQE-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 119052693) has the molecular formula C11H12F2N2O4S and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID119052693
Molecular FormulaC11H12F2N2O4S
Molecular Weight306.29 g/mol
Exact Mass306.05
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1CCOCC(F)F
InChIInChI=1S/C11H12F2N2O4S/c12-10(13)7-19-6-5-15-11(16)14-8-3-1-2-4-9(8)20(15,17)18/h1-4,10H,5-7H2,(H,14,16)
InChIKeyXFTJQTMWPLWIQE-UHFFFAOYSA-N
XLogP1.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 119052693) is 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccccc2S(=O)(=O)N1CCOCC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is XFTJQTMWPLWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O4S/c12-10(13)7-19-6-5-15-11(16)14-8-3-1-2-4-9(8)20(15,17)18/h1-4,10H,5-7H2,(H,14,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 306.29 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 119052693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).