Basic information
- Name:
Benzenesulfonic acid,dimethyl-
- Superlist Name:
- 2,4-Xylenesulfonic acid
- CAS No.:
25321-41-9
- Molecular Structure:
- Formula:
- C8H10O3S
- Molecular Weight:
- 186.24
- Synonyms:
- Xylene-ar-sulfonicacid (8CI);Dimethylbenzenesulfonic acid;Taycatox 100;Taycatox 110;XSA 90;Xylenesulfonic acid;
- EINECS:
- 246-839-8
- Density:
- 1.286 g/cm3
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Specification
The Xylenesulfonic acid, with its CAS registry number 25321-41-9, has the IUPAC name of 2,3-dimethylbenzenesulfonic acid. And it has the systematic name of Benzenesulfonic acid, dimethyl-. Besides, its product categories are including Pharmaceutical Intermediates.
The characteristics of this chemical are as below: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.11; (4)ACD/LogD (pH 7.4): -2.11; (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)Polar Surface Area: 51.75; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 46.34 cm3; (15)Molar Volume: 144.7 cm3; (16)Polarizability: 18.37×10-24 cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.286 g/cm3; (19)Exact Mass: 186.035065; (20)MonoIsotopic Mass: 186.035065; (21)Topological Polar Surface Area: 62.8; (22)Heavy Atom Count: 12; (23)Complexity: 240.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC=C1)S(=O)(=O)O)C
(2)InChI: InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
(3)InChIKey: ZZXDRXVIRVJQBT-UHFFFAOYSA-N