Benzoic acid, 3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-
Basic information
- CAS
30468-06-5- Standard SMILES
O=C(O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1- InChIKey
VZBPGKIAWCMHSA-UHFFFAOYSA-N- Molecular formula
- C20H12O5
- Average molar mass
- 332.3 g/mol
- Monoisotopic mass
- 332.06847348
Names & identifiers
- Preferred name
- Benzoic acid, 3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-
- IUPAC
- 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Names & synonyms
30468-06-53-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acidBenzoic acid, 3-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-NSC119888NSC 119888starbld0026915CHEMBL3727730SCHEMBL13320830SCHEMBL29974216DTXSID30184544NSC-1198883-(3-hydroxy-6-oxo-xanthen-9-yl)benzoic acid
Database identifiers
- CAS
30468-06-5- PubChem CID
- 274103
- DTXSID
DTXSID30184544- ChEMBL
CHEMBL3727730
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 686
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Compound notes
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