6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid

C8H7FN2O4S — CID 22425562

IUPAC6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(F)ccc2S(=O)(=O)N1
InChIInChI=1S/C8H7FN2O4S/c9-4-1-2-6-5(3-4)10-7(8(12)13)11-16(6,14)15/h1-3,7,10-11H,(H,12,13)
InChIKeyKCNVRTFBAPVSFX-UHFFFAOYSA-N
MW246.22 g/mol
LogP-0.06
Rot. Bonds1

About 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid

6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid (PubChem CID 22425562) has the molecular formula C8H7FN2O4S and a molecular weight of 246.22 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid
PubChem CID22425562
Molecular FormulaC8H7FN2O4S
Molecular Weight246.22 g/mol
Exact Mass246.01
IUPAC Name6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid
SMILESO=C(O)C1Nc2cc(F)ccc2S(=O)(=O)N1
InChIInChI=1S/C8H7FN2O4S/c9-4-1-2-6-5(3-4)10-7(8(12)13)11-16(6,14)15/h1-3,7,10-11H,(H,12,13)
InChIKeyKCNVRTFBAPVSFX-UHFFFAOYSA-N
XLogP-0.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The IUPAC name of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid (CID 22425562) is 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid is O=C(O)C1Nc2cc(F)ccc2S(=O)(=O)N1.
What is the InChIKey of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
The InChIKey is KCNVRTFBAPVSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O4S/c9-4-1-2-6-5(3-4)10-7(8(12)13)11-16(6,14)15/h1-3,7,10-11H,(H,12,13).
What are the key properties of 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid?
6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of -0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxylic acid is sourced from PubChem (CID 22425562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).