CAS Registry Number 81029-08-5
Name:
Benzoic acid, 4-​(methylsulfonyl)​-​3-​nitro-
3-Nitro-4-methylsulfonylbenzoic acid
4-(Methylsulfonyl)-3-nitrobenzoic acid

Chemical Formula: C8H7NO6S
Exact Mass: 245.00
Molecular Weight: 245.21
m/z: 245.00 (100.0%), 246.00 (10.1%), 247.00 (5.9%)

InChI: InChI=1S/C8H7NO6S/c1-16(14,15)7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: MZIWQSVCXANUIX-UHFFFAOYSA-N
Canonical SMILES : CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

Specification

98%

PCT Int. Appl. (2008), WO 2008075064 A1 20080626.

PCT Int. Appl. (2008), WO 2008075070 A1 20080626.