| CAS Number | 1258640-97-9 |
| Catalog Number | AG019RJO |
| Chemical Name | Methyl 5-(chlorosulfonyl)isoquinoline-1-carboxylate |
| IUPAC Name | methyl 5-chlorosulfonylisoquinoline-1-carboxylate |
| InChI | InChI=1S/C11H8ClNO4S/c1-17-11(14)10-8-3-2-4-9(18(12,15)16)7(8)5-6-13-10/h2-6H,1H3 |
| InChI Key | KMMDYPRLJSHLQD-UHFFFAOYSA-N |
| MDL Number | MFCD17977204 |
| Molecular Formula | C11H8ClNO4S |
| Molecular Weight | 285.7035 |
| SMILES | COC(C1=C2C(C(S(Cl)(=O)=O)=CC=C2)=CC=N1)=O |
| Synonyms | methyl 5-(chlorosulfonyl)isoquinoline-1-carboxylate,
1258640-97-9,
AC1Q43SC,
ZINC100646687,
NE28250,
EN300-89844,
|
| Complexity | 419 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.698g/mol |
| Monoisotopic Mass | 284.986g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number