Benzoic acid, 4-(phenylthio)-, 7-nitro-8-quinolinyl ester

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Basic information

CAS: 29002-14-0
Standard SMILES: O=C(Oc1c([N+](=O)[O-])ccc2cccnc12)c1ccc(Sc2ccccc2)cc1
InChIKey: GIUMVEYBBKTTGZ-UHFFFAOYSA-N
Molecular formula: C22H14N2O4S
Average molar mass: 402.4 g/mol
Monoisotopic mass: 402.06742811

Names & identifiers

Preferred name: Benzoic acid, 4-(phenylthio)-, 7-nitro-8-quinolinyl ester
IUPAC: (7-nitroquinolin-8-yl) 4-phenylsulfanylbenzoate

Names & synonyms

BRN 1555406Benzoic acid, 4-(phenylthio)-, 7-nitro-8-quinolinyl ester8-Quinolinol, 7-nitro-, 4-(phenylthio)benzoate29002-14-0DTXSID80183204RefChem:327501DTXCID50105695SCHEMBL44687207-Nitroquinolin-8-yl 4-(phenylsulfanyl)benzoate

Database identifiers

CAS: 29002-14-0
PubChem CID: 206973
DTXSID: DTXSID80183204

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 110 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 570

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Compound notes

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