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EU-0063152 structure
EU-0063152 structure

EU-0063152

Iupac Name:1-dibenzothiophen-2-ylethanone
CAS No.: 5337-07-5
Molecular Weight:226.29400
Modify Date.: 2020-10-23 05:13
1. Names and Identifiers
1.1 Name
EU-0063152
1.2 Synonyms

AC1N6GIQ AKOS024602088 F0917-1728 MCULE-6317839761 MOLPORT-003-057-865 n-(2-chloro-5-(trifluoromethyl)phenyl)-2-fluoro-5-((4-(2-methoxyphenyl)piperazin-1-yl)sulfonyl)benzamide n-[2-chloro-5-(trifluoromethyl)phenyl]-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide sr-01000578811 SR-01000578811-1 VU0115048-2 ZINC97986392

1.3 CAS No.
5337-07-5
1.4 CID
31178
1.5 Molecular Formula
C14H22N2O3S (isomer)
1.6 Inchi
InChI=1S/C14H10OS/c1-9(15)10-6-7-12-11-4-2-3-5-13(11)16-14(12)8-10/h2-8H,1H3
1.7 InChkey
OYNXXWUYUGWMGP-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2
1.9 Isomers Smiles
CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2
2. Properties
3.1 Refractive index
1.717
3.1 Vapour pressure
1.08E-06mmHg at 25°C
3.1 Precise Quality
226.04500
3.1 PSA
45.31000
3.1 logP
4.25710
3. Safety and Handling
4.1 Safety Statements
Poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of SOx.
4. Computational chemical data
  • Molecular Weight: 226.29400g/mol
  • Molecular Formula: C14H22N2O3S
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 226.04523611
  • Monoisotopic Mass: 226.04523611
  • Complexity: 289
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 45.3
  • Heavy Atom Count: 16
  • 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: 1