| CAS Number | 20945-69-1 |
| Catalog Number | AG00I407(AGN-PC-0WOHCY) |
| Chemical Name | 4-Methanesulfonyl-1-methoxy-2-nitrobenzene |
| IUPAC Name | 1-methoxy-4-methylsulfonyl-2-nitrobenzene |
| InChI | InChI=1S/C8H9NO5S/c1-14-8-4-3-6(15(2,12)13)5-7(8)9(10)11/h3-5H,1-2H3 |
| InChI Key | NPQPEWSDPMSLMR-UHFFFAOYSA-N |
| MDL Number | MFCD00025070 |
| Molecular Formula | C8H9NO5S |
| Molecular Weight | 231.2258 |
| SMILES | COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C |
| Synonyms | 4-methanesulfonyl-1-methoxy-2-nitrobenzene,
20945-69-1,
4-Methoxy-3-nitrophenyl methyl sulfone,
AC1LDBPL,
AC1Q4C2L,
SCHEMBL13980532,
NPQPEWSDPMSLMR-UHFFFAOYSA-N,
ZINC2165057,
AKOS024323887,
MCULE-6993359908,
1-methoxy-4-methylsulfonyl-2-nitrobenzene,
CID615632,
4-methanesulfonyl-1-methoxy-2-nitro-benzene,
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| Complexity | 328 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.222g/mol |
| Monoisotopic Mass | 231.02g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number