1,3-diphenyl-4,4,4-...

1,3-diphenyl-4,4,4-tris(phenylsulfanyl)butan-1-one(CAS No. 56003-69-1)

1,3-diphenyl-4,4,4-tris(phenylsulfanyl)butan-1-one(CAS No. 56003-69-1)

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Keywords

1,3-Diphenyl-4,4,4-tris(phenylthio)-1-butanone 56003-69-1 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
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  • ProductionCapacity:10|Kilogram|Month
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Details:

【Name】
1,3-diphenyl-4,4,4-tris(phenylsulfanyl)butan-1-one
【Iupac name】
1,3-diphenyl-4,4,4-tris(phenylsulfanyl)butan-1-one
【CAS Registry number】
56003-69-1
【Synonyms】
1,3-Diphenyl-4,4,4-tris(phenylthio)-1-butanone
【Molecular Formula】
C34H28OS3 (Products with the same molecular formula)
【Molecular Weight】
548.7805
【Inchi】
InChI=1/C34H28OS3/c35-33(28-18-8-2-9-19-28)26-32(27-16-6-1-7-17-27)34(36-29-20-10-3-11-21-29,37-30-22-12-4-13-23-30)38-31-24-14-5-15-25-31/h1-25,32H,26H2
【Canonical SMILES】
C1=CC=C(C=C1)C(CC(=O)C2=CC=CC=C2)C(SC3=CC=CC=C3)(SC4=CC=CC=C4)SC5=CC=CC=C5
Chemical and Physical Properties
【Density】
1.27g/cm3
【Boiling Point】
726.4°C at 760 mmHg
【Refractive Index】
1.707
【Flash Point】
291.7°C
【Computed Properties】
Molecular Weight:548.78052 [g/mol]
Molecular Formula:C34H28OS3
XLogP3-AA:10
H-Bond Donor:0
H-Bond Acceptor:4
Rotatable Bond Count:11
Tautomer Count:2
Exact Mass:548.130228
MonoIsotopic Mass:548.130228
Topological Polar Surface Area:93
Heavy Atom Count:38
Formal Charge:0
Complexity:630
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:5
Effective Rotor Count:11
Conformer Sampling RMSD:1.2
CID Conformer Count:8

 

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