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CAS No.: | 70185-87-4 |
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Name: | 2,5-BIS[(1,3-DIOXOBUTYL)AMINO]BENZENESULFONIC ACID |
Molecular Structure: | |
Formula: | C14H16N2O7S |
Molecular Weight: | 356.351 |
Synonyms: | 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid; |
Density: | 1.493 g/cm3 |
PSA: | 155.09000 |
LogP: | 1.99530 |
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The CAS register number of 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid is 70185-87-4. It also can be called as Benzenesulfonic acid,2,5-bis[(1,3-dioxobutyl)amino]- and the IUPAC name about this chemical is 2,5-bis(3-oxobutanoylamino)benzenesulfonic acid. The molecular formula about this chemical is C14H16N2O7S and the molecular weight is 356.35. It belongs to the Organic acids.
Physical properties about 2,5-Bis[(1,3-dioxobutyl)amino]benzenesulfonic acid are: (1)ACD/LogP: -2.01; (2)ACD/LogD (pH 5.5): -5.51; (3)ACD/LogD (pH 7.4): -5.51; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 9; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 7; (11)Polar Surface Area: 126.51Å2; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 81.9 cm3; (14)Molar Volume: 238.6 cm3; (15)Polarizability: 32.46x10-24cm3; (16)Surface Tension: 71.7 dyne/cm.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(ccc1NC(=O)CC(=O)C)NC(=O)CC(=O)C
(2)InChI: InChI=1/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23)
(3)InChIKey: DIOSHTLNZVXJOF-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23)
(5)Std. InChIKey: DIOSHTLNZVXJOF-UHFFFAOYSA-N