Basic information
- Standard SMILES
CCS(=O)(=O)c1cc2c(c(C(=O)O)c1)OCCO2- InChIKey
ZHWMIKHMSOYRBC-UHFFFAOYSA-N- Molecular formula
- C11H12O6S
- Average molar mass
- 272.28 g/mol
- Monoisotopic mass
- 272.03545927
Names & identifiers
- Preferred name
- 7-Ethylsulfonyl-1,4-benzodioxane-5-carboxylic acid
- IUPAC
- 7-ethylsulfonyl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Names & synonyms
SCHEMBL11270751ZHWMIKHMSOYRBC-UHFFFAOYSA-N7-ethylsulfonyl-1,4-benzodioxane-5-carboxylic acid
Database identifiers
- PubChem CID
- 20544758
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 412
Related reactions
14 records
Compound notes
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