3,4-Dimethanesulfonylbenzonitrile - CAS 1208406-84-1
Catalog: |
BB066878 |
Product Name: |
3,4-Dimethanesulfonylbenzonitrile |
CAS: |
1208406-84-1 |
Synonyms: |
3,4-Dimethanesulfonylbenzonitrile; 3,4-Bis(methylsulphonyl)benzonitrile; 3,4-Bis(methylsulfonyl)benzonitrile |
IUPAC Name: | 3,4-bis(methylsulfonyl)benzonitrile |
Description: | 3,4-Dimethanesulfonylbenzonitrile |
Molecular Weight: | 259.3 |
Molecular Formula: | C9H9NO4S2 |
Canonical SMILES: | CS(=O)(=O)C1=C(C=C(C=C1)C#N)S(=O)(=O)C |
InChI: | InChI=1S/C9H9NO4S2/c1-15(11,12)8-4-3-7(6-10)5-9(8)16(2,13)14/h3-5H,1-2H3 |
InChI Key: | HDQGGHQIOTYVLO-UHFFFAOYSA-N |
Complexity: | 500 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.99730012 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.99730012 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 109Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.1 |
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