Dapsone Impurity 34

CAT: 1299-RM-D011634-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D011634-04Size:100 mg

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CAS Number

53566-73-7

Synonyms

(3-nitrophenyl) (4-nitrophenyl) sulfane

Molecular Formula

C12H8N2O4S

Molecular Weight

276.27

Target Alternative Name

Dapsone

Product Name Synonym

(3-nitrophenyl) (4-nitrophenyl) sulfane

Chemical Information

1-Nitro-3-((4-nitrophenyl)thio)benzene

CAS Number	53566-73-7
PubChem CID	4181362
IUPAC Name	1-nitro-3-(4-nitrophenyl)sulfanylbenzene
Molecular Formula	C12H8N2O4S
Molecular Weight	276.27
XLogP	3.6
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	334

SMILES

C1=CC(=CC(=C1)SC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H8N2O4S/c15-13(16)9-4-6-11(7-5-9)19-12-3-1-2-10(8-12)14(17)18/h1-8H

InChIKey

APMIWAGHJNZECP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 53566-73-7

CID: 4181362

Formula: C12H8N2O4S

MW: 276.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.27
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	276.02047791
Monoisotopic Mass	276.02047791
Topological Polar Surface Area	117 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	334
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
Compound Is Canonicalized	Yes