| CAS Number | 1121585-09-8 |
| Catalog Number | AG01A18B |
| Chemical Name | 2,6-Dichloro-4-(methylsulfonyl)benzoic acid
|
| IUPAC Name | 2,6-dichloro-4-methylsulfonylbenzoic acid |
| InChI | InChI=1S/C8H6Cl2O4S/c1-15(13,14)4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12) |
| InChI Key | NHCGKUSJQYWQCS-UHFFFAOYSA-N |
| MDL Number | MFCD09999670 |
| Molecular Formula | C8H6Cl2O4S |
| Molecular Weight | 269.1018 |
| SMILES | ClC1=C(C(=O)O)C(=CC(=C1)S(=O)(=O)C)Cl |
| Synonyms | 2,6-dichloro-4-methanesulfonylbenzoic acid,
1121585-09-8,
2,6-DICHLORO-4-(METHYLSULFONYL)BENZOIC ACID,
ZINC37594024,
AKOS026253424,
MCULE-2937989758,
NE54784,
SC-42895,
Z1695907514,
|
| Complexity | 336 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 267.936g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.092g/mol |
| Monoisotopic Mass | 267.936g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number