| CAS Number | 1799973-91-3 |
| Catalog Number | AG01EION(AGN-PC-0WCTSJ) |
| Chemical Name | 3,4-Dihydro-2H-benzo[b][1,4,5]oxathiazepine 1,1-dioxide |
| IUPAC Name | 3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide |
| InChI | InChI=1S/C8H9NO3S/c10-13(11)8-4-2-1-3-7(8)12-6-5-9-13/h1-4,9H,5-6H2 |
| InChI Key | OMLZQCAXQZDRQH-UHFFFAOYSA-N |
| MDL Number | MFCD28969714 |
| Molecular Formula | C8H9NO3S |
| Molecular Weight | 199.2270 |
| SMILES | O=S1(C2=CC=CC=C2OCCN1)=O |
| Synonyms | 3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepine 1,1-dioxide,
1799973-91-3,
SCHEMBL5511998,
ZINC143166186,
FCH4219701,
A1-08412,
F2147-8255,
3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine-1,1-dione,
|
| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.224g/mol |
| Monoisotopic Mass | 199.03g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 63.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number