1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid

C7H4NO6S2- — CID 153299060

IUPAC1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)[N-]S2(=O)=O
InChIInChI=1S/C7H4NO6S2/c9-7(10)4-1-2-5-6(3-4)16(13,14)8-15(5,11)12/h1-3H,(H,9,10)/q-1
InChIKeyIFYHGHPCSUCNTK-UHFFFAOYSA-N
MW262.24 g/mol
LogP0.15
Rot. Bonds1

About 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid

1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid (PubChem CID 153299060) has the molecular formula C7H4NO6S2- and a molecular weight of 262.24 g/mol. Its IUPAC name is 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid.

Molecular Properties

Compound Name1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
PubChem CID153299060
Molecular FormulaC7H4NO6S2-
Molecular Weight262.24 g/mol
Exact Mass261.95
IUPAC Name1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)S(=O)(=O)[N-]S2(=O)=O
InChIInChI=1S/C7H4NO6S2/c9-7(10)4-1-2-5-6(3-4)16(13,14)8-15(5,11)12/h1-3H,(H,9,10)/q-1
InChIKeyIFYHGHPCSUCNTK-UHFFFAOYSA-N
XLogP0.15
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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terephthalic acid
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3-amino-1,1-dioxo-1,2-benzothiazole-6-carboxylic acid
CID 84790864
3,3-dimethyl-1,1,2-trioxo-4H-1λ6,4-benzothiazine-6-carboxylic acid
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tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
bis(naphthalene-2,6-dicarboxylic acid);zirconium
CID 162353964
CID 67200510
CID 67200510
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115
1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-7-carboxylic acid
CID 115096119
1,1,2-trioxo-3,4-dihydro-1λ6,4-benzothiazine-6-carboxylic acid
CID 115096257

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid?
The IUPAC name of 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid (CID 153299060) is 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid.
What is the SMILES notation for 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid?
The canonical SMILES for 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid is O=C(O)c1ccc2c(c1)S(=O)(=O)[N-]S2(=O)=O.
What is the InChIKey of 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid?
The InChIKey is IFYHGHPCSUCNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4NO6S2/c9-7(10)4-1-2-5-6(3-4)16(13,14)8-15(5,11)12/h1-3H,(H,9,10)/q-1.
What are the key properties of 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid?
1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid has a molecular weight of 262.24 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-ide-5-carboxylic acid is sourced from PubChem (CID 153299060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).