6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C7H4ClFN2O3S — CID 171526909

IUPAC6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C7H4ClFN2O3S/c8-3-1-5-6(2-4(3)9)15(13,14)11-7(12)10-5/h1-2H,(H2,10,11,12)
InChIKeyYGARCNPKUQDRAV-UHFFFAOYSA-N
MW250.64 g/mol
LogP1.30
Rot. Bonds

About 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 171526909) has the molecular formula C7H4ClFN2O3S and a molecular weight of 250.64 g/mol. Its IUPAC name is 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID171526909
Molecular FormulaC7H4ClFN2O3S
Molecular Weight250.64 g/mol
Exact Mass249.96
IUPAC Name6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(Cl)c(F)cc2S(=O)(=O)N1
InChIInChI=1S/C7H4ClFN2O3S/c8-3-1-5-6(2-4(3)9)15(13,14)11-7(12)10-5/h1-2H,(H2,10,11,12)
InChIKeyYGARCNPKUQDRAV-UHFFFAOYSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 171526909) is 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2cc(Cl)c(F)cc2S(=O)(=O)N1.
What is the InChIKey of 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is YGARCNPKUQDRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFN2O3S/c8-3-1-5-6(2-4(3)9)15(13,14)11-7(12)10-5/h1-2H,(H2,10,11,12).
What are the key properties of 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 250.64 g/mol, XLogP of 1.30, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 171526909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).