| CAS Number | 1039020-81-9 |
| Catalog Number | AG01A6KH |
| Chemical Name | Methyl 2-(Chlorosulfonyl)-5-Nitrobenzoate |
| IUPAC Name | methyl 2-chlorosulfonyl-5-nitrobenzoate |
| InChI | InChI=1S/C8H6ClNO6S/c1-16-8(11)6-4-5(10(12)13)2-3-7(6)17(9,14)15/h2-4H,1H3 |
| InChI Key | ZPTIZFCHBWTYSC-UHFFFAOYSA-N |
| MDL Number | MFCD25970336 |
| Molecular Formula | C8H6ClNO6S |
| Molecular Weight | 279.6543 |
| SMILES | O=C(OC)C1=CC([N+]([O-])=O)=CC=C1S(=O)(Cl)=O |
| Synonyms | methyl 2-(chlorosulfonyl)-5-nitrobenzoate,
1039020-81-9,
SCHEMBL13408570,
MFCD25970336,
ZINC97971338,
AKOS030623172,
NE17182,
AK671220,
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| Complexity | 411 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.96g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.647g/mol |
| Monoisotopic Mass | 278.96g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 115A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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