Benzoic acid, 2-(phenylthio)-, 7-nitro-8-quinolinyl ester
Basic information
- CAS
29002-12-8- Standard SMILES
O=C(Oc1c([N+](=O)[O-])ccc2cccnc12)c1ccccc1Sc1ccccc1- InChIKey
ZHYZMLUFPWUDRK-UHFFFAOYSA-N- Molecular formula
- C22H14N2O4S
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.06742811
Names & identifiers
- Preferred name
- Benzoic acid, 2-(phenylthio)-, 7-nitro-8-quinolinyl ester
- IUPAC
- (7-nitroquinolin-8-yl) 2-phenylsulfanylbenzoate
Names & synonyms
BRN 1555402Benzoic acid, 2-(phenylthio)-, 7-nitro-8-quinolinyl ester8-Quinolinol, 7-nitro-, 2-(phenylthio)benzoate29002-12-8DTXSID60183202RefChem:326811DTXCID30105693SCHEMBL44677017-Nitroquinolin-8-yl 2-(phenylsulfanyl)benzoate
Database identifiers
- CAS
29002-12-8- PubChem CID
- 206971
- DTXSID
DTXSID60183202
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 578
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Compound notes
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