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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

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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: C_₁₄H_₂₂N_₂O_₃S
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

Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Vapour pressure

3.1 Precise Quality

3. Safety and Handling

4.1 Safety Statements

4.Computational chemical data