4-Hydroxy-3-[(phenylsulfanyl)methyl]naphthalene-1,2-dione
Basic information
- CAS
72520-63-9- Standard SMILES
O=C1C(=O)c2ccccc2C(O)=C1CSc1ccccc1- InChIKey
CJUMASAEZJCHRI-UHFFFAOYSA-N- Molecular formula
- C17H12O3S
- Average molar mass
- 296.3 g/mol
- Monoisotopic mass
- 296.05071541
Names & identifiers
- Preferred name
- 4-Hydroxy-3-[(phenylsulfanyl)methyl]naphthalene-1,2-dione
- IUPAC
- 4-hydroxy-3-(phenylsulfanylmethyl)naphthalene-1,2-dione
Names & synonyms
72520-63-94-Hydroxy-3-((phenylthio)methyl)naphthalene-1,2-dione4-hydroxy-3-[(phenylsulfanyl)methyl]naphthalene-1,2-dione4-hydroxy-3-(phenylsulfanylmethyl)naphthalene-1,2-dioneNSC108028CHEMBL2316643DTXSID50296153NSC-108028DS-001399
Database identifiers
- CAS
72520-63-9- PubChem CID
- 268013
- DTXSID
DTXSID50296153- ChEMBL
CHEMBL2316643
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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