Basic information
- CAS
6632-21-9- Standard SMILES
CC(=O)NC(CS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O- InChIKey
AVLDINKSQMNXPU-UHFFFAOYSA-N- Molecular formula
- C12H14N2O7S
- Average molar mass
- 330.32 g/mol
- Monoisotopic mass
- 330.05217196
Names & identifiers
- Preferred name
- 2-Acetamido-3-[(4-nitrophenyl)methylsulfonyl]propanoic acid
- IUPAC
- 2-acetamido-3-[(4-nitrophenyl)methylsulfonyl]propanoic acid
Names & synonyms
2-acetamido-3-[(4-nitrophenyl)methylsulfonyl]propanoic acid6632-21-9NSC57770NCIOpen2_007597NSC-57770DS-003888
Database identifiers
- CAS
6632-21-9- PubChem CID
- 245641
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 527
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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