1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid

C9H5NO7S — CID 18331661

IUPAC1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1C(=O)O)S(=O)(=O)NC2=O
InChIInChI=1S/C9H5NO7S/c11-7-4-2-1-3(8(12)13)5(9(14)15)6(4)18(16,17)10-7/h1-2H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKMOWNVVBEHOJLH-UHFFFAOYSA-N
MW271.21 g/mol
LogP-0.48
Rot. Bonds2

About 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid

1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid (PubChem CID 18331661) has the molecular formula C9H5NO7S and a molecular weight of 271.21 g/mol. Its IUPAC name is 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid
PubChem CID18331661
Molecular FormulaC9H5NO7S
Molecular Weight271.21 g/mol
Exact Mass270.98
IUPAC Name1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid
SMILESO=C(O)c1ccc2c(c1C(=O)O)S(=O)(=O)NC2=O
InChIInChI=1S/C9H5NO7S/c11-7-4-2-1-3(8(12)13)5(9(14)15)6(4)18(16,17)10-7/h1-2H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKMOWNVVBEHOJLH-UHFFFAOYSA-N
XLogP-0.48
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid?
The IUPAC name of 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid (CID 18331661) is 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid?
The canonical SMILES for 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid is O=C(O)c1ccc2c(c1C(=O)O)S(=O)(=O)NC2=O.
What is the InChIKey of 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid?
The InChIKey is KMOWNVVBEHOJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO7S/c11-7-4-2-1-3(8(12)13)5(9(14)15)6(4)18(16,17)10-7/h1-2H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid?
1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid has a molecular weight of 271.21 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-1,2-benzothiazole-6,7-dicarboxylic acid is sourced from PubChem (CID 18331661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).