1,4-Naphthalenedione, 2-[(4-chlorophenyl)amino]-3-(phenylsulfinyl)-
Basic information
- CAS
905450-36-4- Standard SMILES
O=C1C(Nc2ccc(Cl)cc2)=C(S(=O)c2ccccc2)C(=O)c2ccccc21- InChIKey
XAOAXALJDCJUKO-UHFFFAOYSA-N- Molecular formula
- C22H14ClNO3S
- Average molar mass
- 407.9 g/mol
- Monoisotopic mass
- 407.0382922
Names & identifiers
- Preferred name
- 1,4-Naphthalenedione, 2-[(4-chlorophenyl)amino]-3-(phenylsulfinyl)-
- IUPAC
- 2-(benzenesulfinyl)-3-(4-chloroanilino)naphthalene-1,4-dione
Names & synonyms
905450-36-41,4-Naphthalenedione, 2-[(4-chlorophenyl)amino]-3-(phenylsulfinyl)-2-(benzenesulfinyl)-3-(4-chloroanilino)naphthalene-1,4-dioneDTXSID50469547
Database identifiers
- CAS
905450-36-4- PubChem CID
- 11618392
- DTXSID
DTXSID50469547
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 677
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Compound notes
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