| CAS Number | 1261682-98-7 |
| Catalog Number | AG01B34A |
| Chemical Name | 2-Cyano-4-methylbenzene-1-sulfonyl chloride |
| IUPAC Name | 2-cyano-4-methylbenzenesulfonyl chloride |
| InChI | InChI=1S/C8H6ClNO2S/c1-6-2-3-8(13(9,11)12)7(4-6)5-10/h2-4H,1H3 |
| InChI Key | QBINCWCUKSGTNZ-UHFFFAOYSA-N |
| MDL Number | MFCD18394317 |
| Molecular Formula | C8H6ClNO2S |
| Molecular Weight | 215.6567 |
| SMILES | N#Cc1cc(C)ccc1S(=O)(=O)Cl |
| Synonyms | 2-cyano-4-methylbenzene-1-sulfonyl chloride,
1261682-98-7,
SCHEMBL19682468,
AKOS006333145,
ZINC104534202,
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| Complexity | 324 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 214.981g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 215.651g/mol |
| Monoisotopic Mass | 214.981g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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