| CAS Number | 1820741-14-7 |
| Catalog Number | AG00I14L(AGN-PC-0WOCHS) |
| Chemical Name | 4-Methanesulfonyl-3-methylbenzamide |
| IUPAC Name | 3-methyl-4-methylsulfonylbenzamide |
| InChI | InChI=1S/C9H11NO3S/c1-6-5-7(9(10)11)3-4-8(6)14(2,12)13/h3-5H,1-2H3,(H2,10,11) |
| InChI Key | WUSOVZAEZMISKT-UHFFFAOYSA-N |
| MDL Number | MFCD27981302 |
| Molecular Formula | C9H11NO3S |
| Molecular Weight | 213.2535 |
| SMILES | NC(=O)c1ccc(c(c1)C)S(=O)(=O)C |
| Synonyms | 3-Methyl-4-(methylsulfonyl)benzamide,
1820741-14-7,
4-METHANESULFONYL-3-METHYLBENZAMIDE,
SCHEMBL10177915,
ZINC97756628,
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| Complexity | 317 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 213.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 213.251g/mol |
| Monoisotopic Mass | 213.046g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 85.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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Certificate of Analysis
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