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Home> Hot Product Listed T   > T6425800
22252-15-9 structure

T6425800

CAS No.:22252-15-9
Molecular Weight:238.28116
Molecular Formula:C16H16N4O2S (isomer)
Names and Identifiers
Synonyms

1-{[4-(2,6-difluorobenzoyl)piperazin-1-yl]sulfonyl}azepane MCULE-3777410455 MOLPORT-009-255-050 Z298756138 ZINC36393307

Inchi
InChI=1S/C16H14O2/c1-18-15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-12H,1H3/b12-9+
Canonical Smiles
COC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
Isomers Smiles
COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2
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:238.28116g/mol
  • Molecular Formula:C16H16N4O2S
  • XLogP3-AA:3.1
  • Exact Mass:238.09938
  • Monoisotopic Mass:238.09938
  • Complexity:282
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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