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126146-01-8

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Basic Information
CAS No.: 126146-01-8
Name: 4-(2,5-DIMETHYL-BENZENESULFONYLAMINO)-BENZOIC ACID
Molecular Structure:
Molecular Structure of 126146-01-8 (4-(2,5-DIMETHYL-BENZENESULFONYLAMINO)-BENZOIC ACID)
Formula: C15H15NO4S
Molecular Weight: 305.35
Synonyms: 4-(2,5-Dimethyl-benzenesulfonylamino)-benzoic acid;
Density: 1.365 g/cm3
Melting Point: 226-227℃
Boiling Point: 513.2 °C at 760 mmHg
Flash Point: 264.2 °C
PSA: 91.85000
LogP: 3.95620
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Specification

The Benzoic acid,4-[[(2,5-dimethylphenyl)sulfonyl]amino]-, with the CAS registry number of 126146-01-8, is also known as 4-(2,5-Dimethyl-benzenesulfonylamino)-benzoic acid. Its molecular formula is C15H15NO4S and molecular weight is 305.35. What's more, its systematic name is 4-{[(2,5-Dimethylphenyl)sulfonyl]amino}benzoic acid.

Physical properties about the Benzoic acid,4-[[(2,5-dimethylphenyl)sulfonyl]amino]- are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.16; (4)ACD/LogD (pH 7.4): 0.65; (5)ACD/BCF (pH 5.5): 11.66; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 78.38; (8)ACD/KOC (pH 7.4): 2.4; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 79.45 cm3; (15)Molar Volume: 223.6 cm3; (16)Surface Tension: 59.9 dyne/cm; (17)Density: 1.365 g/cm3; (18)Flash Point: 264.2 °C; (19)Enthalpy of Vaporization: 82.61 kJ/mol; (20)Boiling Point: 513.2 °C at 760 mmHg; (21)Vapour Pressure: 2.33E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(Nc1ccc(cc1)C(=O)O)c2cc(ccc2C)C
(2) InChI: InChI=1/C15H15NO4S/c1-10-3-4-11(2)14(9-10)21(19,20)16-13-7-5-12(6-8-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)
(3) InChIKey: MGFQTAXIYWVXQN-UHFFFAOYAF