| CAS Number | 246033-22-7 |
| Catalog Number | AG01BGS2(AGN-PC-0WORU7) |
| Chemical Name | 6-methyl-1,3-dioxaindane-5-sulfonyl chloride |
| IUPAC Name | 6-methyl-1,3-benzodioxole-5-sulfonyl chloride |
| InChI | InChI=1S/C8H7ClO4S/c1-5-2-6-7(13-4-12-6)3-8(5)14(9,10)11/h2-3H,4H2,1H3 |
| InChI Key | XDFACGYICDTWAH-UHFFFAOYSA-N |
| MDL Number | MFCD19200482 |
| Molecular Formula | C8H7ClO4S |
| Molecular Weight | 234.6568 |
| SMILES | CC1=C(S(Cl)(=O)=O)C=C2C(OCO2)=C1 |
| Synonyms | 246033-22-7,
6-methyl-2H-1,3-benzodioxole-5-sulfonyl chloride,
2-methyl-4,5-methylenedioxy-phenyl-sulfonyl chloride,
ZINC97972517,
AKOS006334572,
6-Methyl-1,3-benzodioxole-5-sulfonic acid chloride,
|
| Complexity | 310 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.65g/mol |
| Monoisotopic Mass | 233.975g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 61A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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