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Home> Encyclopedia > Hot Product Listed M   > MCULE-6102936637
861207-90-1 structure

MCULE-6102936637

Iupac Name:2-(benzenesulfonyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CAS No.:861207-90-1
Molecular Weight:333.786
Molecular Formula:C16H12ClNO3S (isomer)
Names and Identifiers
Synonyms

2-(benzenesulfonyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile 3-(3-chloro-4-methoxyphenyl)-2-(phenylsulfonyl)acrylonitrile AC1MWWBP AKOS030244179 KS-00001U81

Inchi
InChI=1S/C16H12ClNO3S/c1-21-16-8-7-12(10-15(16)17)9-14(11-18)22(19,20)13-5-3-2-4-6-13/h2-10H,1H3
InChkey
AVRROKCUUSYXJR-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C=C1)C=C(C#N)S(=O)(=O)C2=CC=CC=C2)Cl
Computational chemical data
  • Molecular Weight:333.786g/mol
  • Molecular Formula:C16H12ClNO3S
  • Compound Is Canonicalized:True
  • Exact Mass:333.023
  • Monoisotopic Mass:333.023
  • Complexity:552
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Heavy Atom Count:22
  • 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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