4-acetylphenyl 4-nitrobenzenesulfonate(CAS No. 55660-68-9)

Details:

Identification and Related Records
【Name】
4-acetylphenyl 4-nitrobenzenesulfonate
【CAS Registry number】
55660-68-9
【Synonyms】
4-acetylphenyl 4-nitrobenzenesulfonate
NSC146143
AC1Q6XYT
AC1L669L
MolPort-003-814-248
AR-1G0378
ZINC01728600
AKOS003619101
NSC-146143
(4-acetylphenyl) 4-nitrobenzenesulfonate
【Molecular Formula】
C14H11NO6S (Products with the same molecular formula)
【Molecular Weight】
321.3052
【Inchi】
InChI=1/C14H11NO6S/c1-10(16)11-2-6-13(7-3-11)21-22(19,20)14-8-4-12(5-9-14)15(17)18/h2-9H,1H3
【Canonical SMILES】
CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
【MOL File】
55660-68-9.mol
Chemical and Physical Properties
【Density】
1.418g/cm3
【Boiling Point】
529°C at 760 mmHg
【Refractive Index】
1.599
【Flash Point】
273.7°C
【Computed Properties】
Molecular Weight:321.30524 [g/mol]
Molecular Formula:C14H11NO6S
XLogP3:2.6
H-Bond Donor:0
H-Bond Acceptor:6
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:321.030708
MonoIsotopic Mass:321.030708
Topological Polar Surface Area:115
Heavy Atom Count:22
Formal Charge:0
Complexity:504
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:5
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:5
Conformer Sampling RMSD:0.8
CID Conformer Count:7