1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid

C8H5NO5S — CID 14955937

IUPAC1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)NS2(=O)=O
InChIInChI=1S/C8H5NO5S/c10-7-5-3-4(8(11)12)1-2-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12)
InChIKeyJNAXNQWQGXRBTE-UHFFFAOYSA-N
MW227.20 g/mol
LogP-0.18
Rot. Bonds1

About 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid

1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid (PubChem CID 14955937) has the molecular formula C8H5NO5S and a molecular weight of 227.20 g/mol. Its IUPAC name is 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
PubChem CID14955937
Molecular FormulaC8H5NO5S
Molecular Weight227.20 g/mol
Exact Mass226.99
IUPAC Name1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)NS2(=O)=O
InChIInChI=1S/C8H5NO5S/c10-7-5-3-4(8(11)12)1-2-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12)
InChIKeyJNAXNQWQGXRBTE-UHFFFAOYSA-N
XLogP-0.18
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,3-Trioxo-2,3-dihydro-1,2-benzothiazole-6-carboxylic acid
CID 353793
Methyl 1,1,3-trioxo-2,3-dihydro-1lambda6,2-benzothiazole-5-carboxylate
CID 14955938
N-carboxymethylsaccharin-5-carboxylic acid
CID 86068095
3-Carbamoyl-5-(fluorosulfonyl)benzoic acid
CID 165868955
4-Methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
CID 15346294
3-(Benzenesulfonylcarbamoyl)benzoic acid
CID 17994381
3-[(4-Methylphenyl)sulfonylcarbamoyl]benzoic acid
CID 17994382
1,1,3-Trioxo-1,2-benzothiazole-6,7-dicarboxylic acid
CID 18331661
3-Oxo-1,2-benzisothiazoline-6-carboxylic acid
CID 19076703
5-Methyl-2-[[(phenylmethyl)amino]sulfonyl]benzoic acid
CID 20506066
1,1,3-Trioxo-2,3-dihydro-1lambda6,2-benzothiazole-7-carboxylic acid
CID 22635128
2-(Benzoylsulfamoyl)benzoic acid
CID 54061842

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid (CID 14955937) is 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)NS2(=O)=O.
What is the InChIKey of 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is JNAXNQWQGXRBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5S/c10-7-5-3-4(8(11)12)1-2-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12).
What are the key properties of 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 227.20 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 14955937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).