| CAS Number | 876494-64-3 |
| Catalog Number | AG00IEPN(AGN-PC-0WP1OL) |
| Chemical Name | 2-Methanesulfonyl-5-methylaniline |
| IUPAC Name | 5-methyl-2-methylsulfonylaniline |
| InChI | InChI=1S/C8H11NO2S/c1-6-3-4-8(7(9)5-6)12(2,10)11/h3-5H,9H2,1-2H3 |
| InChI Key | ISHKAKXSQQNEKH-UHFFFAOYSA-N |
| MDL Number | MFCD11645433 |
| Molecular Formula | C8H11NO2S |
| Molecular Weight | 185.2434 |
| SMILES | CC1=CC(N)=C(S(C)(=O)=O)C=C1 |
| Synonyms | 2-methanesulfonyl-5-methylaniline,
876494-64-3,
AC1Q2IRI,
CTK6B7073,
ZINC36379823,
AKOS009357593,
MCULE-5915144636,
NE52233,
EN300-52013,
AB01004791-01,
Z802665960,
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| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 185.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 185.241g/mol |
| Monoisotopic Mass | 185.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 68.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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