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104207-29-6

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Basic Information
CAS No.: 104207-29-6
Name: 5-CHLORO-4-ETHYL-2-HYDROXYBENZENESULFONIC ACID
Molecular Structure:
Molecular Structure of 104207-29-6 (5-CHLORO-4-ETHYL-2-HYDROXYBENZENESULFONIC ACID)
Formula: C8H9ClO4S
Molecular Weight: 236.676
Synonyms: 2-Sulfo-4-chloro-5-ethylphenol;
Density: 1.523 g/cm3
PSA: 82.98000
LogP: 2.93550
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Specification

The CAS registry number of Benzenesulfonic acid,5-chloro-4-ethyl-2-hydroxy- is 104207-29-6. Its molecular formula is C8H9ClO4S and molecular weight is 236.67. Its systematic name is called 5-chloro-4-ethyl-2-hydroxybenzenesulfonic acid.

Physical properties about Benzenesulfonic acid,5-chloro-4-ethyl-2-hydroxy- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.594; (13)Molar Refractivity: 52.713 cm3; (14)Molar Volume: 155.408 cm3; (15)Surface Tension: 59.145 dyne/cm; (16)Density: 1.523 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(c(O)cc1CC)S(=O)(=O)O
(2)InChI: InChI=1/C8H9ClO4S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4,10H,2H2,1H3,(H,11,12,13)
(3)InChIKey: MFTBMHRGXBBBOI-UHFFFAOYAI