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Home> Hot Product Listed A   > AKOS015150277
64719-73-9 structure

AKOS015150277

Iupac Name:disodium;4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzoyl)-2-methoxybenzenesulfonate
CAS No.:64719-73-9
Molecular Weight:478.35
Molecular Formula:C21H18N6O2 (isomer)
Names and Identifiers
Synonyms

(2,4-difluorophenyl)(4-methylpyridin-3-yl)methanone 3-(2,4-difluorobenzoyl)-4-methylpyridine AK418381 bc1159478 BG01220122 mfcd13153179 ZINC45029025

Inchi
InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
InChkey
QDCHWIWENYCPIL-UHFFFAOYSA-L
Canonical Smiles
COC1=C(C=C(C(=C1)O)C(=O)C2=CC(=C(C=C2O)OC)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Properties
Melting Point
350℃ (dec.)
Flash Point
180℃
Computational chemical data
  • Molecular Weight:478.35g/mol
  • Molecular Formula:C21H18N6O2
  • Compound Is Canonicalized:True
  • Exact Mass:477.962
  • Monoisotopic Mass:477.962
  • Complexity:676
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:207A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADccBwPDBgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAADASA2AIyB4AABgKI AqBSAHBCCEAkIAAAiBsGCMgMJzaGNBqAcWAl4BUIuYeI7OzOIIAAiAAIIABBAAEQABBAAAAAAAAA AA==
 
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