4-nitro-N'-[(1E)-3-phenylpropylidene]benzenesulfonohydrazide(CAS No. 5460-22-0)

Details:

4-nitro-N'-[(1E)-3-phenylpropylidene]benzenesulfonohydrazide
【Iupac name】
4-nitro-N-[(E)-3-phenylpropylideneamino]benzenesulfonamide
【CAS Registry number】
5460-22-0
【Synonyms】
MLS002638893
NSC22649
NSC-22649
5460-22-0
【Molecular Formula】
C15H15N3O4S (Products with the same molecular formula)
【Molecular Weight】
333.3623
【Inchi】
InChI=1/C15H15N3O4S/c19-18(20)14-8-10-15(11-9-14)23(21,22)17-16-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-12,17H,4,7H2/b16-12+
【Canonical SMILES】
C1=CC=C(C=C1)CCC=NNS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
【Isomers smiles】
C1=CC=C(C=C1)CC/C=N/NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
【MOL File】
5460-22-0.mol
Chemical and Physical Properties
【Density】
1.322g/cm3
【Boiling Point】
529.026°C at 760 mmHg
【Refractive Index】
1.616
【Flash Point】
273.745°C
【Computed Properties】
Molecular Weight:333.3623 [g/mol]
Molecular Formula:C15H15N3O4S
XLogP3-AA:2.6
H-Bond Donor:1
H-Bond Acceptor:6
Rotatable Bond Count:6
Exact Mass:333.078327
MonoIsotopic Mass:333.078327
Topological Polar Surface Area:113
Heavy Atom Count:23
Formal Charge:0
Complexity:496
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:94