Basic information
- CAS
78940-69-9- Standard SMILES
CS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2C#N)cc1- InChIKey
QECMNWRMFRQXCB-UHFFFAOYSA-N- Molecular formula
- C14H10N2O5S
- Average molar mass
- 318.31 g/mol
- Monoisotopic mass
- 318.03104242
Names & identifiers
- Preferred name
- Benzonitrile, 2-(4-(methylsulfonyl)phenoxy)-5-nitro-
- IUPAC
- 2-(4-methylsulfonylphenoxy)-5-nitrobenzonitrile
Names & synonyms
78940-69-9Benzonitrile, 2-(4-(methylsulfonyl)phenoxy)-5-nitro-Benzonitrile, 2-[4-(methylsulfonyl)phenoxy]-5-nitro-CHEMBL137048SCHEMBL11094289DTXSID80229393QECMNWRMFRQXCB-UHFFFAOYSA-NAKOS0087150112-(4-(Methylsulfonyl)phenoxy)-5-nitrobenzonitrile2-(4-methylsulfonylphenoxy)-5-nitro-benzonitrile2-[4-(Methanesulfonyl)phenoxy]-5-nitrobenzonitrile
Database identifiers
- CAS
78940-69-9- PubChem CID
- 514856
- DTXSID
DTXSID80229393- ChEMBL
CHEMBL137048
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 548
Related reactions
2 records
Compound notes
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