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Basic Information
CAS No.: 31091-50-6
Name: Dimethylnaphthalenesulphonic acid
Molecular Structure:
Molecular Structure of 31091-50-6 (Dimethylnaphthalenesulphonic acid)
Formula: C12H12O3S
Molecular Weight: 236.28688
Synonyms: 2,3-dimethylnaphthalene-1-sulfonic acid;Naphthalenesulfonic acid, dimethyl-;
EINECS: 250-461-9
Density: 1.32 g/cm3
PSA: 62.75000
LogP: 3.78410
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Specification

The CAS registry number of Dimethylnaphthalenesulphonic acid is 31091-50-6. This chemical is also named as 1-Naphthalenesulfonic acid, 2,3-dimethyl-. Its EINECS registry number is 250-461-9. In addition, its molecular formula is C12H12O3S and molecular weight is 236.28688. Its systematic name and IUPAC name are the same which is called 2,3-dimethylnaphthalene-1-sulfonic aci.

Physical properties about Dimethylnaphthalenesulphonic acid are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.86; (4)ACD/LogD (pH 7.4): -0.88; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.633; (13)Molar Refractivity: 63.9 cm3; (14)Molar Volume: 178.8 cm3; (15)Surface Tension: 52.5 dyne/cm; (16)Density: 1.32 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c2c1ccccc1cc(c2C)C
(2)InChI: InChI=1/C12H12O3S/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
(3)InChIKey: SDRWSOSZWGTKEF-UHFFFAOYAU