| CAS Number | 15898-38-1 |
| Catalog Number | AG00ASHL(AGN-PC-0Q7LEC) |
| Chemical Name | Sodium 3-Methylbenzenesulfinate |
| IUPAC Name | sodium;3-methylbenzenesulfinate |
| InChI | InChI=1S/C7H8O2S.Na/c1-6-3-2-4-7(5-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1 |
| InChI Key | DAYKJFVIXLSLSS-UHFFFAOYSA-M |
| MDL Number | MFCD11618059 |
| Molecular Formula | C7H7NaO2S |
| Molecular Weight | 178.1841 |
| SMILES | O=S(C1=CC=CC(C)=C1)[O-].[Na+] |
| Synonyms | Sodium 3-methylbenzenesulfinate,
15898-38-1,
3-Methylbenzenesulfinic acid sodium salt,
SCHEMBL1584999,
Sodium 3-methyl-benzenesulfinate,
DAYKJFVIXLSLSS-UHFFFAOYSA-M,
MFCD11618059,
toluene-3-sulphinic acid sodium salt,
AKOS006319190,
3-Methylbenezenesulfinic acid sodium salt,
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| Complexity | 140 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.006g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.181g/mol |
| Monoisotopic Mass | 178.006g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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