Basic information
- Standard SMILES
CS(=O)(=O)c1ccc(CC(C(=O)O)C(=O)O)cc1- InChIKey
RQXGEZYVPOGRGW-UHFFFAOYSA-N- Molecular formula
- C11H12O6S
- Average molar mass
- 272.28 g/mol
Names & identifiers
- Preferred name
- 2-(4-Methylsulfonylbenzyl)malonic acid
- IUPAC
- 2-[(4-methylsulfonylphenyl)methyl]propanedioic acid
Names & synonyms
2-(4-Methylsulfonylbenzyl)malonic acidSCHEMBL15647871RQXGEZYVPOGRGW-UHFFFAOYSA-N683217-21-2DB-121704
Database identifiers
- PubChem CID
- 86715586
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 399
Related reactions
5 records
Compound notes
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