| CAS Number | 158580-87-1 |
| Catalog Number | AG01BCAN(AGN-PC-03RCTY) |
| Chemical Name | Methyl 2-amino-4-methanesulfonylbenzoate |
| IUPAC Name | methyl 2-amino-4-methylsulfonylbenzoate |
| InChI | InChI=1S/C9H11NO4S/c1-14-9(11)7-4-3-6(5-8(7)10)15(2,12)13/h3-5H,10H2,1-2H3 |
| InChI Key | YLSWIJBTJFWIND-UHFFFAOYSA-N |
| MDL Number | MFCD25959565 |
| Molecular Formula | C9H11NO4S |
| Molecular Weight | 229.2529 |
| SMILES | COC(C1=C(N)C=C(S(C)(=O)=O)C=C1)=O |
| Synonyms | methyl 2-amino-4-methanesulfonylbenzoate,
158580-87-1,
methyl 2-amino-4-(methylsulfonyl)benzoate,
SCHEMBL1019014,
YLSWIJBTJFWIND-UHFFFAOYSA-N,
methyl 2-amino4methylsulphonylbenzoate,
AKOS027196375,
ZINC115046188,
methyl 2-amino-4methylsulphonylbenzoate,
methyl 2-amino-4-methylsulphonylbenzoate,
Z2160914968,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 229.25g/mol |
| Monoisotopic Mass | 229.041g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 94.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number