| CAS Number | 55114-02-8 |
| Catalog Number | AG01ARC9 |
| Chemical Name | 2-(3-oxo-1,3-dihydro-2,1-benzothiazol-1-yl)acetic acid |
| IUPAC Name | 2-(3-oxo-2,1-benzothiazol-1-yl)acetic acid |
| InChI | InChI=1S/C9H7NO3S/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14-10/h1-4H,5H2,(H,11,12) |
| InChI Key | RMUQBPKTERUXJS-UHFFFAOYSA-N |
| MDL Number | MFCD09743284 |
| Molecular Formula | C9H7NO3S |
| Molecular Weight | 209.2218 |
| SMILES | OC(CN1C2=C(C=CC=C2)C(=O)S1)=O |
| Synonyms | 55114-02-8,
(3-oxo-2,1-benzisothiazol-1(3H)-yl)acetic acid,
2-(3-oxo-1,3-dihydro-2,1-benzothiazol-1-yl)acetic acid,
ZINC11920078,
AKOS005208064,
MCULE-3543916824,
(3-oxo-2,1-benzothiazol-1-yl)acetic acid,
F2147-0138,
Z1269231018,
|
| Complexity | 269 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 209.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 209.219g/mol |
| Monoisotopic Mass | 209.015g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 82.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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