2-[4-(1,3-Benzodioxol-5-yl)phenyl]sulfonylacetic acid
Basic information
- CAS
653588-55-7- Standard SMILES
O=C(O)CS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1- InChIKey
BTWIKWLZLWUPEG-UHFFFAOYSA-N- Molecular formula
- C15H12O6S
- Average molar mass
- 320.3 g/mol
- Monoisotopic mass
- 320.03545927
Names & identifiers
- Preferred name
- 2-[4-(1,3-Benzodioxol-5-yl)phenyl]sulfonylacetic acid
- IUPAC
- 2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
Names & synonyms
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acidCHEMBL369816653588-55-7DTXSID20333645Acetic acid, [[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl]-BDBM50137908(4-Benzo[1,3]dioxol-5-yl-benzenesulfonyl)-acetic acid[4-(2H-1,3-Benzodioxol-5-yl)benzene-1-sulfonyl]acetic acid
Database identifiers
- CAS
653588-55-7- PubChem CID
- 515141
- DTXSID
DTXSID20333645- ChEMBL
CHEMBL369816
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 98.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 503
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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