| CAS Number | 2044796-43-0 |
| Catalog Number | AG01BV1V |
| Chemical Name | 1,3,3-trimethyl-2,2-dioxo-1,3-dihydro-2lambda6,1-benzothiazole-5-carboxylic acid |
| IUPAC Name | 1,3,3-trimethyl-2,2-dioxo-2,1-benzothiazole-5-carboxylic acid |
| InChI | InChI=1S/C11H13NO4S/c1-11(2)8-6-7(10(13)14)4-5-9(8)12(3)17(11,15)16/h4-6H,1-3H3,(H,13,14) |
| InChI Key | LWEUAEQGIMFHMI-UHFFFAOYSA-N |
| MDL Number | MFCD30476222 |
| Molecular Formula | C11H13NO4S |
| Molecular Weight | 255.2902 |
| SMILES | CN1S(=O)(=O)C(C)(C)C2=C1C=CC(C(O)=O)=C2 |
| Synonyms | 1,3,3-trimethyl-2,2-dioxo-1,3-dihydro-2lambda6,1-benzothiazole-5-carboxylic acid,
2044796-43-0,
AKOS033976286,
ZINC521398767,
Z2678251363,
|
| Complexity | 437 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.288g/mol |
| Monoisotopic Mass | 255.057g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number