| CAS Number | 1318768-42-1 |
| Catalog Number | AG00HSLF(AGN-PC-0WNQU0) |
| Chemical Name | 3-(Isopropanesulfonyl)phenylboronic acid |
| IUPAC Name | (3-propan-2-ylsulfonylphenyl)boronic acid |
| InChI | InChI=1S/C9H13BO4S/c1-7(2)15(13,14)9-5-3-4-8(6-9)10(11)12/h3-7,11-12H,1-2H3 |
| InChI Key | DGXSDARQWGOCEY-UHFFFAOYSA-N |
| MDL Number | MFCD27935694 |
| Molecular Formula | C9H13BO4S |
| Molecular Weight | 228.0731 |
| SMILES | OB(c1cccc(c1)S(=O)(=O)C(C)C)O |
| Synonyms | 3-(Isopropanesulfonyl)phenylboronic acid,
1318768-42-1,
Boronic acid, B-[3-[(1-methylethyl)sulfonyl]phenyl]-,
AKOS026672723,
ZINC169909863,
4-(ISOPROPYLSULFONYLPHENYL)BORONIC ACID,
850567-98-5,
|
| Complexity | 294 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.069g/mol |
| Monoisotopic Mass | 228.063g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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