4-amino-N'-[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]benzenesulfonohydrazide 5448-77-1

Details:

【Name】
4-amino-N'-[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]benzenesulfonohydrazide
【Iupac name】
4-amino-N'-[(1E)-1-(6-oxocyclohexa-2,
4-dien-1-ylidene)ethyl]benzenesulfonohydrazide
【CAS Registry number】
5448-77-1
【Synonyms】
4-Amino-N'
-(1-(2-hydroxyphenyl)ethylidene)benzenesulfonohydrazide
NSC18079
5448-77-1
AC1NUZGH
NSC 18079
4-amino-N'
-[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]benzenesulfonohydrazide
【Molecular Formula】
C14H15N3O3S (Products with the same molecular formula)
【Molecular Weight】
305.3522
【Inchi】
InChI=1S/C14H15N3O3S/c1-10(13-4-2-3-5-14(13)18)16-17-21(19,20)12-8-6-11(15)7-9-12/h2-9,16-17H,15H2,1H3/b13-10+
【InChIKey】
LXCPNDFKZBQRJW-JLHYYAGUSA-N
【Canonical SMILES】
CC(=C1C=CC=CC1=O)NNS(=O)(=O)C2=CC=C(C=C2)N
【Isomers smiles】
C/C(=C\1/C=CC=CC1=O)/NNS(=O)(=O)C2=CC=C(C=C2)N
Chemical and Physical Properties
【Density】
1.381g/cm3
【Boiling Point】
515.2°C at 760 mmHg
【Refractive Index】
1.652
【Flash Point】
265.4°C
【Computed Properties】
Molecular Weight:305.3522 [g/mol]
Molecular Formula:C14H15N3O3S
XLogP3-AA:2.4
H-Bond Donor:3
H-Bond Acceptor:6
Rotatable Bond Count:4
Tautomer Count:13
Exact Mass:305.083412
MonoIsotopic Mass:305.083412
Topological Polar Surface Area:110
Heavy Atom Count:21
Formal Charge:0
Complexity:591
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:3
Feature 3D Donor Count:3
Feature 3D Cation Count:1
Feature 3D Ring Count:2
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:42