| CAS Number | 98812-46-5 |
| Catalog Number | AG01AGUG(AGN-PC-00OF7I) |
| Chemical Name | Methyl 3-(chlorosulfonyl)-2-methylbenzoate |
| IUPAC Name | methyl 3-chlorosulfonyl-2-methylbenzoate |
| InChI | InChI=1S/C9H9ClO4S/c1-6-7(9(11)14-2)4-3-5-8(6)15(10,12)13/h3-5H,1-2H3 |
| InChI Key | OJWRMHUELXMWLU-UHFFFAOYSA-N |
| MDL Number | MFCD11215564 |
| Molecular Formula | C9H9ClO4S |
| Molecular Weight | 248.6834 |
| SMILES | ClS(=O)(=O)C=1C(=C(C(=O)OC)C=CC1)C |
| Synonyms | 98812-46-5,
methyl 3-(chlorosulfonyl)-2-methylbenzoate,
Benzoic acid, 3-(chlorosulfonyl)-2-methyl-, methyl ester,
AC1Q41WA,
SCHEMBL6352031,
OJWRMHUELXMWLU-UHFFFAOYSA-N,
ZINC100626054,
NE33903,
FT-0746636,
EN300-72886,
2-Methyl-3-(methoxycarbonyl)benzenesulfonyl chloride,
benzoicacid,3-(chlorosulfonyl)-2-methyl-,methylester,
3- -2-METHYLBENZOICACIDMETHYLESTER,
3-(chlorosulfonyl)-2-methylBenzoic acid methyl ester,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.991g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.677g/mol |
| Monoisotopic Mass | 247.991g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 68.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number