Basic information
- Standard SMILES
C=CCNc1c(S(C)(=O)=O)ccc(C(=O)O)c1C- InChIKey
KTMYRSFUTBFNIU-UHFFFAOYSA-N- Molecular formula
- C12H15NO4S
- Average molar mass
- 269.32 g/mol
Names & identifiers
- Preferred name
- 3-Allylamino-2-methyl-4-(methylsulfonyl)benzoic acid
- IUPAC
- 2-methyl-4-methylsulfonyl-3-(prop-2-enylamino)benzoic acid
Names & synonyms
3-allylamino-2-methyl-4-(methylsulfonyl)benzoic acidSCHEMBL1781972KTMYRSFUTBFNIU-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 57424946
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 91.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 412
Related reactions
4 records
Compound notes
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