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Home> Encyclopedia > Hot Product Listed M   > MCULE-3699194624
331460-95-8 structure

MCULE-3699194624

Iupac Name:[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate
CAS No.:331460-95-8
Molecular Weight:433.299
Molecular Formula:C21H14Cl2O4S (isomer)
Names and Identifiers
Synonyms

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzenesulfonate 4-[3-(4-chlorophenyl)-3-oxo-1-propenyl]phenyl 4-chlorobenzenesulfonate 4-[3-(4-chlorophenyl)-3-oxoprop-1-en-1-yl]phenyl 4-chlorobenzenesulfonate AC1N5I3H KS-00003LE8

Inchi
InChI=1S/C21H14Cl2O4S/c22-17-6-4-16(5-7-17)21(24)14-3-15-1-10-19(11-2-15)27-28(25,26)20-12-8-18(23)9-13-20/h1-14H
InChkey
RZVWOBYKWHSBLJ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)C2=CC=C(C=C2)Cl)OS(=O)(=O)C3=CC=C(C=C3)Cl
Computational chemical data
  • Molecular Weight:433.299g/mol
  • Molecular Formula:C21H14Cl2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:431.999
  • Monoisotopic Mass:431.999
  • Complexity:634
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:1
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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