| CAS Number | 749218-83-5 |
| Catalog Number | AG019GU9 |
| Chemical Name | 4-formyl-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate |
| IUPAC Name | (4-formyl-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate |
| InChI | InChI=1S/C16H16O5S/c1-11-4-5-12(2)16(8-11)22(18,19)21-14-7-6-13(10-17)9-15(14)20-3/h4-10H,1-3H3 |
| InChI Key | UPAREUQKLUMKEL-UHFFFAOYSA-N |
| MDL Number | MFCD03657973 |
| Molecular Formula | C16H16O5S |
| Molecular Weight | 320.3602 |
| SMILES | COc1cc(C=O)ccc1OS(=O)(=O)c1cc(C)ccc1C |
| Synonyms | 4-formyl-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate,
749218-83-5,
2,5-Dimethyl-benzenesulfonic acid 4-formyl-2-methoxy-phenyl ester,
AC1Q48AP,
AC1M600M,
CTK6J6014,
ZINC3220705,
AKOS030654844,
MCULE-7422279869,
NE12553,
EN300-01175,
(4-formyl-2-methoxyphenyl) 2,5-dimethylbenzenesulfonate,
ZINC03220705,
CID2339255,
|
| Complexity | 469 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 320.359g/mol |
| Monoisotopic Mass | 320.072g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 78A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number