Basic information
- CAS
1099164-48-3- Standard SMILES
CN(C(=O)CCS(C)(=O)=O)c1ccccc1C(=O)O- InChIKey
NCOJDNQIVDMMGY-UHFFFAOYSA-N- Molecular formula
- C12H15NO5S
- Average molar mass
- 285.32 g/mol
- Monoisotopic mass
- 285.06709375
Names & identifiers
- Preferred name
- 2-[Methyl[3-(methylsulfonyl)-1-oxopropyl]amino]benzoic acid
- IUPAC
- 2-[methyl(3-methylsulfonylpropanoyl)amino]benzoic acid
Names & synonyms
2-[Methyl[3-(methylsulfonyl)-1-oxopropyl]amino]benzoic acidDTXSID8011875301099164-48-32-{[3-(Methanesulfonyl)propanoyl](methyl)amino}benzoic acid
Database identifiers
- CAS
1099164-48-3- PubChem CID
- 43355729
- DTXSID
DTXSID801187530
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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