CAS 1228-53-1 | Benzene, 1,1'-sulfonylbis[3-nitro- | CAS Number 1228-53-1

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1228-53-1 | Benzene, 1,1'-sulfonylbis[3-nitro-

CAS No: 1228-53-1 Catalog No: AG000JIG MDL No:MFCD00040973

Product Description

Catalog Number:

AG000JIG

Chemical Name:

Benzene, 1,1'-sulfonylbis[3-nitro-

CAS Number:

1228-53-1

Molecular Formula:

C12H8N2O6S

Molecular Weight:

308.2667

MDL Number:

MFCD00040973

IUPAC Name:

1-nitro-3-(3-nitrophenyl)sulfonylbenzene

InChI:

InChI=1S/C12H8N2O6S/c15-13(16)9-3-1-5-11(7-9)21(19,20)12-6-2-4-10(8-12)14(17)18/h1-8H

InChI Key:

AKAXCFAQCKRJOT-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1cccc(c1)S(=O)(=O)c1cccc(c1)[N+](=O)[O-]

EC Number:

214-965-2

NSC Number:

20608

Properties

Complexity:

463

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

308.01g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

308.264g/mol

Monoisotopic Mass:

308.01g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

134A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Bis(3-nitro-phen-yl) sulfone.	Acta crystallographica. Section E, Structure reports online 20080801
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Diarylsulfones, a novel class of human immunodeficiency virus type 1 integrase inhibitors.	Antimicrobial agents and chemotherapy 19970201