1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid

C8H7NO5S — CID 171053285

IUPAC1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1=CC2=C(CC1)C(=O)NS2(=O)=O
InChIInChI=1S/C8H7NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyPMFHWFUDKKXLOT-UHFFFAOYSA-N
MW229.21 g/mol
LogP-0.50
Rot. Bonds1

About 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid

1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid (PubChem CID 171053285) has the molecular formula C8H7NO5S and a molecular weight of 229.21 g/mol. Its IUPAC name is 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid
PubChem CID171053285
Molecular FormulaC8H7NO5S
Molecular Weight229.21 g/mol
Exact Mass229.00
IUPAC Name1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)C1=CC2=C(CC1)C(=O)NS2(=O)=O
InChIInChI=1S/C8H7NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h3H,1-2H2,(H,9,10)(H,11,12)
InChIKeyPMFHWFUDKKXLOT-UHFFFAOYSA-N
XLogP-0.50
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid (CID 171053285) is 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid is O=C(O)C1=CC2=C(CC1)C(=O)NS2(=O)=O.
What is the InChIKey of 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is PMFHWFUDKKXLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h3H,1-2H2,(H,9,10)(H,11,12).
What are the key properties of 1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid?
1,1,3-trioxo-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 229.21 g/mol, XLogP of -0.50, 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-4,5-dihydro-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 171053285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).