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

C9H7NO5S — CID 15346294

IUPAC4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C9H7NO5S/c1-4-5(9(12)13)2-3-6-7(4)8(11)10-16(6,14)15/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyQYYXCEVIYOBNGA-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.13
Rot. Bonds1

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

4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid (PubChem CID 15346294) has the molecular formula C9H7NO5S and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
PubChem CID15346294
Molecular FormulaC9H7NO5S
Molecular Weight241.22 g/mol
Exact Mass241.00
IUPAC Name4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1C(=O)NS2(=O)=O
InChIInChI=1S/C9H7NO5S/c1-4-5(9(12)13)2-3-6-7(4)8(11)10-16(6,14)15/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyQYYXCEVIYOBNGA-UHFFFAOYSA-N
XLogP0.13
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid (CID 15346294) is 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1C(=O)NS2(=O)=O.
What is the InChIKey of 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
The InChIKey is QYYXCEVIYOBNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5S/c1-4-5(9(12)13)2-3-6-7(4)8(11)10-16(6,14)15/h2-3H,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid?
4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid has a molecular weight of 241.22 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1,3-trioxo-1,2-benzothiazole-5-carboxylic acid is sourced from PubChem (CID 15346294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).