| CAS Number | 154712-47-7 |
| Catalog Number | AG01AV4C(AGN-PC-00OM3Y) |
| Chemical Name | Methyl 2-(chlorosulfonyl)-4-nitrobenzoate |
| IUPAC Name | methyl 2-chlorosulfonyl-4-nitrobenzoate |
| InChI | InChI=1S/C8H6ClNO6S/c1-16-8(11)6-3-2-5(10(12)13)4-7(6)17(9,14)15/h2-4H,1H3 |
| InChI Key | MLTJLRTUMSHHNJ-UHFFFAOYSA-N |
| MDL Number | MFCD27980731 |
| Molecular Formula | C8H6ClNO6S |
| Molecular Weight | 279.6543 |
| SMILES | COC(C1=C(S(Cl)(=O)=O)C=C([N+]([O-])=O)C=C1)=O |
| Synonyms | Methyl 2-(chlorosulfonyl)-4-nitrobenzoate,
154712-47-7,
SCHEMBL6104167,
MLTJLRTUMSHHNJ-UHFFFAOYSA-N,
MFCD27980731,
ZINC59092028,
methyl 2-chlorosulfonyl-4-nitro-benzoate,
2-Methoxycarbonyl-5-nitrobenzenesulfonyl chloride,
methyl 2-chlorosulfonyl-4-nitrobenzoate,
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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 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number