1,2,2-triphenylethenylsulfonylmethylbenzene 51347-05-8

Details:

Identification and Related Records
【Name】
1,1',1''-[2-(benzylsulfonyl)ethene-1,1,2-triyl]tribenzene
【CAS Registry number】
51347-05-8
【Synonyms】
1,1'
,1'
'
-[2-(benzylsulfonyl)ethene-1,1,2-triyl]tribenzene
NSC137608
AC1Q6TKH
AC1L5Y8C
KST-1B4696
AR-1B3767
NSC-137608
1,2,2-triphenylethenylsulfonylmethylbenzene
【Molecular Formula】
C27H22O2S (Products with the same molecular formula)
【Molecular Weight】
410.5274
【Inchi】
InChI=1/C27H22O2S/c28-30(29,21-22-13-5-1-6-14-22)27(25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-20H,21H2
【Canonical SMILES】
C1=CC=C(C=C1)CS(=O)(=O)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
【MOL File】
51347-05-8.mol
Chemical and Physical Properties
【Density】
1.205g/cm3
【Boiling Point】
592.5°C at 760 mmHg
【Refractive Index】
1.642
【Flash Point】
365.8°C
【Computed Properties】
Molecular Weight:410.52738 [g/mol]
Molecular Formula:C27H22O2S
XLogP3-AA:6.6
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:6
Exact Mass:410.134051
MonoIsotopic Mass:410.134051
Topological Polar Surface Area:42.5
Heavy Atom Count:30
Formal Charge:0
Complexity:628
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Ring Count:4
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:3