Basic information
- Standard SMILES
Cc1cc2c(cc1S(=O)(=O)c1ccccc1)OC(C(=O)O)O2- InChIKey
PPQRZUISBCMUGX-UHFFFAOYSA-N- Molecular formula
- C15H12O6S
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.03545927
Names & identifiers
- Preferred name
- 5-Methyl-6-phenylsulphonyl-1,3-benzodioxole-2-carboxylic acid
- IUPAC
- 5-(benzenesulfonyl)-6-methyl-1,3-benzodioxole-2-carboxylic acid
Names & synonyms
SCHEMBL10783381PPQRZUISBCMUGX-UHFFFAOYSA-N5-methyl-6-phenylsulphonyl-1,3-benzodioxole-2-carboxylic acid
Database identifiers
- PubChem CID
- 23312092
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 519
Related reactions
3 records
Compound notes
Loading…