| CAS Number | 339108-36-0 |
| Catalog Number | AG00IRCP(AGN-PC-0WAXB3) |
| Chemical Name | 3-(dimethylamino)-1-(4-fluorophenyl)-2-(methylsulfonyl)-2-propen-1-one |
| IUPAC Name | (Z)-3-(dimethylamino)-1-(4-fluorophenyl)-2-methylsulfonylprop-2-en-1-one |
| InChI | InChI=1S/C12H14FNO3S/c1-14(2)8-11(18(3,16)17)12(15)9-4-6-10(13)7-5-9/h4-8H,1-3H3/b11-8- |
| InChI Key | MDDQZMJZJUBJNV-FLIBITNWSA-N |
| MDL Number | MFCD00202602 |
| Molecular Formula | C12H14FNO3S |
| Molecular Weight | 271.3079 |
| SMILES | S(=O)(=O)(C(C(=O)C1(=CC=C(F)C=C1))=CN(C)C)C |
| Synonyms | 3-(dimethylamino)-1-(4-fluorophenyl)-2-(methylsulfonyl)-2-propen-1-one,
339108-36-0,
AC1LSHVL,
(2Z)-3-(dimethylamino)-1-(4-fluorophenyl)-2-methanesulfonylprop-2-en-1-one,
AKOS005105181,
ZINC100254912,
9H-400S,
(Z)-3-(dimethylamino)-1-(4-fluorophenyl)-2-methylsulfonylprop-2-en-1-one,
ZINC01402885,
CID1488255,
|
| Complexity | 429 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 271.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.306g/mol |
| Monoisotopic Mass | 271.068g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number