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29209-29-8 | 2H-1,2-Benzothiazine-3-carboxylic acid, 3,4-dihydro-4-oxo-, methyl ester, 1,1-dioxide
CAS No: 29209-29-8 Catalog No: AG002XOZ MDL No:
Product Description
Catalog Number:
AG002XOZ
Chemical Name:
2H-1,2-Benzothiazine-3-carboxylic acid, 3,4-dihydro-4-oxo-, methyl ester, 1,1-dioxide
CAS Number:
29209-29-8
Molecular Formula:
C10H9NO5S
Molecular Weight:
255.2472
IUPAC Name:
methyl 1,1,4-trioxo-2,3-dihydro-1λ6,2-benzothiazine-3-carboxylate
InChI:
InChI=1S/C10H9NO5S/c1-16-10(13)8-9(12)6-4-2-3-5-7(6)17(14,15)11-8/h2-5,8,11H,1H3
InChI Key:
HJAKVQDJSUIRPK-UHFFFAOYSA-N
SMILES:
COC(=O)C1NS(=O)(=O)c2c(C1=O)cccc2
EC Number:
249-508-6
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.02g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.244g/mol
Monoisotopic Mass:
255.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| Methyl 2-benzyl-4-hy-droxy-1,1-dioxo-1,2,3,4-tetra-hydro-1λ,2-benzothia-zine-3-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20110701 |
| Methyl 2-ethyl-4-hydr-oxy-2H-1,2-benzo-thia-zine-3-carboxyl-ate 1,1-dioxide. | Acta crystallographica. Section E, Structure reports online 20100501 |
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