The Mordant Black 9, with the CAS registry number 2052-25-7, has the IUPAC name of sodium 3-[2-(1,5-dioxonaphthalen-2-yl)hydrazinyl]-4-hydroxybenzenesulfonate. As to its usage, it is usually applied in the dyeing of wool and silk.
The characteristics of this chemical are as follows: (1)ACD/LogP: -2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.77; (4)ACD/LogD (pH 7.4): -5.8; (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: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 112.6; (13)Exact Mass: 382.023551; (14)MonoIsotopic Mass: 382.023551; (15)Topological Polar Surface Area: 144; (16)Heavy Atom Count: 26; (17)Complexity: 837; (18)Covalently-Bonded Unit Count: 2.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=O)C2=CC=C(C(=O)C2=C1)NNC3=C(C=CC(=C3)S(=O)(=O)[O-])O.[Na+]
(2)InChI: InChI=1S/C16H12N2O6S.Na/c19-14-3-1-2-11-10(14)5-6-12(16(11)21)17-18-13-8-9(25(22,23)24)4-7-15(13)20;/h1-8,17-18,20H,(H,22,23,24);/q;+1/p-1
(3)InChIKey: GJJYQFJLFUEXMR-UHFFFAOYSA-M
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