| CAS Number | 1156916-20-9 |
| Catalog Number | AG01APKI |
| Chemical Name | 1-benzyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride |
| IUPAC Name | 1-benzyl-3,5-dimethylpyrazole-4-sulfonyl chloride |
| InChI | InChI=1S/C12H13ClN2O2S/c1-9-12(18(13,16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3 |
| InChI Key | RAPGSKRVLRMHSN-UHFFFAOYSA-N |
| MDL Number | MFCD12192694 |
| Molecular Formula | C12H13ClN2O2S |
| Molecular Weight | 284.7618 |
| SMILES | CC1C(S(Cl)(=O)=O)=C(C)N(CC2=CC=CC=C2)N=1 |
| Synonyms | 1-benzyl-3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride,
1156916-20-9,
1-benzyl-3,5-dimethylpyrazole-4-sulfonyl chloride,
ZINC59312422,
AKOS009581008,
MCULE-1935753347,
L-3348,
F2198-0001,
|
| Complexity | 376 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 284.039g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 284.758g/mol |
| Monoisotopic Mass | 284.039g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 60.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number