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126145-99-1

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Basic Information
CAS No.: 126145-99-1
Name: 4-(4-BROMO-BENZENESULFONYLAMINO)-BENZOIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 126145-99-1 (4-(4-BROMO-BENZENESULFONYLAMINO)-BENZOIC ACID)
Formula: C13H10BrNO4S
Molecular Weight: 356.197
Synonyms: 4-{[(4-Bromophenyl)sulfonyl]amino}benzoic acid;4-(4-Bromo-benzenesulfonylamino)-benzoic acid;
Density: 1.718 g/cm3
Boiling Point: 521.9 °C at 760 mmHg
Flash Point: 269.4 °C
PSA: 91.85000
LogP: 4.10190
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Specification

The Benzoic acid,4-[[(4-bromophenyl)sulfonyl]amino]-, with the CAS registry number 126145-99-1, is also known as 4-(4-Bromo-benzenesulfonylamino)-benzoic acid. This chemical's molecular formula is C13H10BrNO4S and molecular weight is 356.19. What's more, its systematic name is 4-{[(4-Bromophenyl)sulfonyl]amino}benzoic acid.

Physical properties of Benzoic acid,4-[[(4-bromophenyl)sulfonyl]amino]- are: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 13.93; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 88.49; (8)ACD/KOC (pH 7.4): 2.59; (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: 1.675; (14)Molar Refractivity: 77.92 cm3; (15)Molar Volume: 207.2 cm3; (16)Polarizability: 30.89×10-24 cm3; (17)Surface Tension: 68.7 dyne/cm; (18)Density: 1.718 g/cm3; (19)Flash Point: 269.4 °C; (20)Enthalpy of Vaporization: 83.72 kJ/mol; (21)Boiling Point: 521.9 °C at 760 mmHg; (22)Vapour Pressure: 1.02E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(Br)cc1)Nc2ccc(C(=O)O)cc2
(2)InChI: InChI=1/C13H10BrNO4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,(H,16,17)
(3)InChIKey: LKXOWYHVOFFRHD-UHFFFAOYSA-N