7-(Methylsulfonyl)-9-oxo-9H-xanthene-2-carboxylic acid
Basic information
- CAS
40691-48-3- Standard SMILES
CS(=O)(=O)c1ccc2oc3ccc(C(=O)O)cc3c(=O)c2c1- InChIKey
NRJQSPAMWQZVEY-UHFFFAOYSA-N- Molecular formula
- C15H10O6S
- Average molar mass
- 318.3 g/mol
- Monoisotopic mass
- 318.01980921
Names & identifiers
- Preferred name
- 7-(Methylsulfonyl)-9-oxo-9H-xanthene-2-carboxylic acid
- IUPAC
- 7-methylsulfonyl-9-oxoxanthene-2-carboxylic acid
Names & synonyms
7-(Methylsulfonyl)-9-oxo-9H-xanthene-2-carboxylic acidCHEMBL3251976DTXSID10121066140691-48-37-(Methanesulfonyl)-9-oxo-9H-xanthene-2-carboxylic acid
Database identifiers
- CAS
40691-48-3- PubChem CID
- 12439799
- DTXSID
DTXSID101210661- ChEMBL
CHEMBL3251976
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 577
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Compound notes
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