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Benzamide, 3-fluoro-4-(2-hydroxyphenoxy)- structure
Benzamide, 3-fluoro-4-(2-hydroxyphenoxy)- structure

Benzamide, 3-fluoro-4-(2-hydroxyphenoxy)-

CAS No.: 350590-73-7
Molecular Weight:672.15808
Modify Date.: 2021-11-29 12:23
1. Names and Identifiers
1.1 Name
Benzamide, 3-fluoro-4-(2-hydroxyphenoxy)-
1.2 CAS No.
350590-73-7
1.3 CID
24978545
1.4 Molecular Formula
C5H11NO4S (isomer)
1.5 Inchi
InChI=1S/2C13H21NO5S.Zn/c2*1-16-4-5-17-6-7-18-8-9-19-11-12-2-3-13(20)14(15)10-12;/h2*2-3,10,15H,4-9,11H2,1H3;
1.6 InChkey
LZSXBFMLCSKIAW-UHFFFAOYSA-N
1.7 Canonical Smiles
COCCOCCOCCOCC1=C[N+](=C(C=C1)[S-])O.COCCOCCOCCOCC1=C[N+](=C(C=C1)[S-])O.[Zn]
1.8 Isomers Smiles
COCCOCCOCCOCC1=C[N+](=C(C=C1)[S-])O.COCCOCCOCCOCC1=C[N+](=C(C=C1)[S-])O.[Zn]
2. Safety and Handling
3.1 Risk Statements
36/37/38
3.1 WGK Germany
3
3. Computational chemical data
  • Molecular Weight: 672.15808g/mol
  • Molecular Formula: C5H11NO4S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 670.157230
  • Monoisotopic Mass: 670.157230
  • Complexity: 522
  • Rotatable Bond Count: 22
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 12
  • Topological Polar Surface Area: 124
  • Heavy Atom Count: 41
  • 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
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