| CAS Number | 142063-30-7 |
| Catalog Number | AG00HWAN(AGN-PC-0PRSMM) |
| Chemical Name | Benzenesulfonic acid, 2,4-dimethyl-, sodium salt, monohydrate |
| IUPAC Name | sodium;2,4-dimethylbenzenesulfonate;hydrate |
| InChI | InChI=1S/C8H10O3S.Na.H2O/c1-6-3-4-8(7(2)5-6)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1 |
| InChI Key | LAOKFSDVOMOLJF-UHFFFAOYSA-M |
| MDL Number | MFCD15071080 |
| Molecular Formula | C8H11NaO4S |
| Molecular Weight | 226.2253 |
| SMILES | O=S(C1=CC=C(C)C=C1C)([O-])=O.[H]O[H].[Na+] |
| Synonyms | SodiuM 2,4-DiMethylbenzenesulfonate Monohydrate,
142063-30-7,
ACMC-209ppz,
C8H9SO3.Na.H2O,
8078AF,
ANW-37605,
MFCD00041883,
TC-126350,
m-Xylene-4-sulfonic acid sodium salt monohydrate,
827-21-4,
|
| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 226.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 226.222g/mol |
| Monoisotopic Mass | 226.028g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number