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Basic Information
CAS No.: 52146-86-8
Name: 2,4-DINITROTOLUENE-5-SULFONIC ACID SODIUM SALT
Molecular Structure:
Molecular Structure of 52146-86-8 (2,4-DINITROTOLUENE-5-SULFONIC ACID SODIUM SALT)
Formula: C7H6N2O7S
Molecular Weight: 262.2
Synonyms: 2,4-Dinitro-5-methylbenzenesulfonicacid;2,4-Dinitrotoluene-5-sulfonic acid;5-Methyl-2,4-dinitrobenzenesulfonic acid;
Density: 1.723 g/cm3
Melting Point: 148-149℃
PSA: 157.22000
LogP: 2.84270
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Specification

The CAS registry number of Benzenesulfonic acid,5-methyl-2,4-dinitro- is 52146-86-8. This chemical is also named as 2,4-Dinitro-5-methylbenzenesulfonic acid. In addition, its molecular formula is C7H6N2O7S and molecular weight is 262.1967. Its systematic name and IUPAC name are the same which is called 5-methyl-2,4-dinitrobenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,5-methyl-2,4-dinitro- are: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.42; (4)ACD/LogD (pH 7.4): -2.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 53.79 cm3; (14)Molar Volume: 152.1 cm3; (15)Surface Tension: 78.3 dyne/cm; (16)Density: 1.723 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(c(cc1C)S(=O)(=O)O)[N+]([O-])=O
(2)InChI: InChI=1/C7H6N2O7S/c1-4-2-7(17(14,15)16)6(9(12)13)3-5(4)8(10)11/h2-3H,1H3,(H,14,15,16)
(3)InChIKey: DSLLXNHZBMUPOW-UHFFFAOYAI