2-Methanesulfonyl-5-nitrobenzaldehyde - CAS 1423037-20-0
Catalog: |
BB063710 |
Product Name: |
2-Methanesulfonyl-5-nitrobenzaldehyde |
CAS: |
1423037-20-0 |
Synonyms: |
2-Methanesulfonyl-5-nitrobenzaldehyde; 2-methylsulfonyl-5-nitrobenzaldehyde |
IUPAC Name: | 2-methylsulfonyl-5-nitrobenzaldehyde |
Description: | 2-Methanesulfonyl-5-nitrobenzaldehyde |
Molecular Weight: | 229.21 |
Molecular Formula: | C8H7NO5S |
Canonical SMILES: | CS(=O)(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C=O |
InChI: | InChI=1S/C8H7NO5S/c1-15(13,14)8-3-2-7(9(11)12)4-6(8)5-10/h2-5H,1H3 |
InChI Key: | BDHKAEHESAVNOE-UHFFFAOYSA-N |
Complexity: | 352 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 229.0044935 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 229.0044935 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 105Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.5 |
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