| CAS Number | 1039715-62-2 |
| Catalog Number | AG01C5CC |
| Chemical Name | 4-(2-Cyanopropan-2-yl)benzene-1-sulfonyl chloride |
| IUPAC Name | 4-(2-cyanopropan-2-yl)benzenesulfonyl chloride |
| InChI | InChI=1S/C10H10ClNO2S/c1-10(2,7-12)8-3-5-9(6-4-8)15(11,13)14/h3-6H,1-2H3 |
| InChI Key | VYGSXSHFKAPNTB-UHFFFAOYSA-N |
| MDL Number | MFCD21364687 |
| Molecular Formula | C10H10ClNO2S |
| Molecular Weight | 243.7099 |
| SMILES | CC(C1=CC=C(S(Cl)(=O)=O)C=C1)(C#N)C |
| Synonyms | 1039715-62-2,
4-(2-Cyanopropan-2-yl)benzene-1-sulfonyl chloride,
SCHEMBL1085899,
ZINC100111888,
EN300-263183,
4-(1-cyano-1-methylethyl)benzene-1-sulfonyl chloride,
Benzenesulfonyl chloride, 4-(1-cyano-1-methylethyl)-,
4-(2-cyanopropan-2-yl)benzenesulfonyl chloride,
|
| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 243.012g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 243.705g/mol |
| Monoisotopic Mass | 243.012g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number