Basic information
- CAS
3340-18-9- Standard SMILES
O=C(c1ccccc1)C1C=CC=CN1Cc1ccccc1S(=O)(=O)O- InChIKey
KGQNKDMNVNYDCI-UHFFFAOYSA-N- Molecular formula
- C19H17NO4S
- Average molar mass
- 355.4 g/mol
- Monoisotopic mass
- 355.0878292
Names & identifiers
- Preferred name
- 2-[(2-benzoyl-2H-pyridin-1-yl)methyl]benzenesulfonic acid
- IUPAC
- 2-[(2-benzoyl-2H-pyridin-1-yl)methyl]benzenesulfonic acid
Names & synonyms
3340-18-9NSC989012-[(2-benzoyl-2H-pyridin-1-yl)methyl]benzenesulfonic acidDTXSID80329185NSC-989012-[(2-Benzoylpyridin-1(2H)-yl)methyl]benzene-1-sulfonic acid
Database identifiers
- CAS
3340-18-9- PubChem CID
- 418201
- DTXSID
DTXSID80329185
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 628
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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