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25496-01-9

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Basic Information
CAS No.: 25496-01-9
Name: tridecylbenzenesulphonic acid
Molecular Structure:
Molecular Structure of 25496-01-9 (tridecylbenzenesulphonic acid)
Formula: C19H32O3S
Molecular Weight: 340.52058
Synonyms: Conoco SA697;Tridecylbenzenesulfonic acid;
EINECS: 247-036-5
Density: 1.042 g/cm3
PSA: 62.75000
LogP: 6.86760
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Specification

The CAS registry number of Benzenesulfonic acid,tridecyl- is 25496-01-9. This chemical is also named as Tridecylbenzolsulfonsaure. The EINECS registry number of it is 247-036-5. In addition, its molecular formula is C19H32O3S and molecular weight is 340.52058. Its systematic name and IUPAC name are the same which is called 4-tridecylbenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,tridecyl- are: (1)ACD/LogP: 7.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.81; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 66.72; (6)ACD/BCF (pH 7.4): 66.49; (7)ACD/KOC (pH 5.5): 71.3; (8)ACD/KOC (pH 7.4): 71.05; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 97.29 cm3; (14)Molar Volume: 326.6 cm3; (15)Surface Tension: 39.6 dyne/cm; (16)Density: 1.042 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1ccc(cc1)CCCCCCCCCCCCC
(2)InChI: InChI=1/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-14-16-19(17-15-18)23(20,21)22/h14-17H,2-13H2,1H3,(H,20,21,22)
(3)InChIKey: ANZWOARUBDXLMN-UHFFFAOYAP