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66056-51-7

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Basic Information
CAS No.: 66056-51-7
Name: 4-Amino-3''-[(2-sulfatoethyl)-sulfonyl]-benzanilide
Molecular Structure:
Molecular Structure of 66056-51-7 (4-Amino-3''-[(2-sulfatoethyl)-sulfonyl]-benzanilide)
Formula: C15H16N2O7S2
Molecular Weight: 400.43
Synonyms: 2-[3-[(4-Aminobenzoyl)amino]phenyl]sulfonylethyl hydrogen sulfate;
Density: 1.577 g/cm3
PSA: 169.62000
LogP: 3.93000
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Specification

The Benzamide, 4-amino-N-[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-, with the CAS registry number 66056-51-7, is also known as 2-({3-[(4-Aminobenzoyl)amino]phenyl}sulfonyl)ethyl hydrogen sulfate. This chemical's molecular formula is C15H16N2O7S2 and molecular weight is 400.43. What's more, its systematic name is 2-[3-[(4-Aminobenzoyl)amino]phenyl]sulfonylethyl hydrogen sulfate.

Physical properties about Benzamide, 4-amino-N-[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]- are: (1) # of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 9; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 8; (9)Polar Surface Area: 169.62 Å2; (10)Index of Refraction: 1.659; (11)Molar Refractivity: 93.65 cm3; (12)Molar Volume: 253.7 cm3; (13)Polarizability: 37.12×10-24 cm3; (14)Surface Tension: 77.9 dyne/cm; (15)Density: 1.577 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(cc(c1)S(=O)(=O)CCOS(=O)(=O)O)NC(=O)c2ccc(cc2)N
(2) InChI: InChI=1/C15H16N2O7S2/c16-12-6-4-11(5-7-12)15(18)17-13-2-1-3-14(10-13)25(19,20)9-8-24-26(21,22)23/h1-7,10H,8-9,16H2,(H,17,18)(H,21,22,23)
(3) InChIKey: UQPQHTZHUHOZOE-UHFFFAOYAO