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Home> Hot Product Listed S   > STOCK6S-91961
113299-38-0 structure

STOCK6S-91961

Iupac Name:(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide
CAS No.:113299-38-0
Molecular Weight:430.374
Molecular Formula:C4H6N4O (isomer)
Names and Identifiers
Synonyms

AKOS004112432 c17h14f2n2o3s2 ethyl 3-(3-amino-4-cyano-5-{[(3,4-difluorophenyl)methyl]sulfanyl}thiophen-2-yl)-3-oxopropanoate ethyl 3-{3-amino-4-cyano-5-[(3,4-difluorobenzyl)sulfanyl]thiophen-2-yl}-3-oxopropanoate ethyl 3-{3-amino-5-[(3,4-difluorophenyl)methylthio]-4-cyano(2-thienyl)}-3-oxop ropanoate MCULE-8865934931 MOLPORT-008-321-320 RSC004894 ST51062844 STK661254 ZINC36360126

Inchi
InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
InChkey
LKJPYSCBVHEWIU-QGZVFWFLSA-N
Canonical Smiles
CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
Properties
Melting Point
175-179°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:430.374g/mol
  • Molecular Formula:C4H6N4O
  • Compound Is Canonicalized:True
  • Exact Mass:430.061
  • Monoisotopic Mass:430.061
  • Complexity:750
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccB7OcBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwQQCAAADEyF2BiywYLAAgqY BiVSUHLiAAAhChAIiBlAZIgKoCLgkZGEIAhglAD4yA8QgIAOiAAAQAAQAAAQAACAACAAAAAAAAAA AA==
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