| CAS Number | 1449131-68-3 |
| Catalog Number | AG01FTMY(AGN-PC-3H60D2) |
| Chemical Name | B-[4-[[(3-methylphenyl)amino]sulfonyl]phenyl]Boronic acid |
| IUPAC Name | [4-[(3-methylphenyl)sulfamoyl]phenyl]boronic acid |
| InChI | InChI=1S/C13H14BNO4S/c1-10-3-2-4-12(9-10)15-20(18,19)13-7-5-11(6-8-13)14(16)17/h2-9,15-17H,1H3 |
| InChI Key | KKNWGIFWNSPQMK-UHFFFAOYSA-N |
| MDL Number | MFCD20265187 |
| Molecular Formula | C13H14BNO4S |
| Molecular Weight | 291.1306 |
| SMILES | O=S(C1=CC=C(B(O)O)C=C1)(NC2=CC=CC(C)=C2)=O |
| Synonyms | ZINC169744088,
1449131-68-3,
4-(3-Methylphenylsulfamoyl)benzeneboronic acid,
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| Complexity | 401 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.073659g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.1g/mol |
| Monoisotopic Mass | 291.073659g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 95Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number