Xylenol Orange Sodium Salt (Technical Grade) - CAS 24004-72-6

Catalog:	BB056900
Product Name:	Xylenol Orange Sodium Salt (Technical Grade)
CAS:	24004-72-6
Synonyms:	Glycine, N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-; Acetic acid, [(α-hydroxy-o-sulfobenzylidene)bis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, γ-sultone (7CI); Acetic acid, [3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-m-phenylene)methylenenitrilo]]tetra-, S,S-dioxide (8CI); Glycine, N,N'-[3H-2,1-benzoxathiol-3-ylidenebis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)-, S,S-dioxide; Phenolsulfonephthalein, 3',3''-bis[[bis(carboxymethyl)amino]methyl]-5',5''-dimethyl- (6CI); 3H-2,1-Benzoxathiole, glycine deriv.; N,N'-[(1,1-Dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)glycine]; Cresol Phthalexon S; Cresol Red D

Technical Data

IUPAC Name:	sodium2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetate
Description:	Xylenol Orange Sodium Salt is the sodium salt form Xylenol Orange CAS#1611-35-4), which is an organic dye. Xylenol Orange is used as an analytical reagent in the determination of zinc chloride, and as a doping agent in ammonium dihydrogen phosphate crystals.
Molecular Weight:	672.66 + x(22.99)
Molecular Formula:	C31H32N2O13S·xNa
Canonical SMILES:	CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)[O-].[Na+]
InChI:	InChI=1S/C31H32N2O13S.Na/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)/q+1/p-1
InChI Key:	CXGDREKXIQQTJQ-UHFFFAOYSA-M
Solubility:	Aqueous Base (Slightly), Water (Very Slightly)
Appearance:	Brown to Very Dark Brown Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Zhu, L.; et al. Polymers & Polymer Composites, 25, 627 (2017); Guo, C. Diandu Yu Jingshi, 38, 42 (2016); Goel, S.; et al. Arabian Journal of Chemistry, (2017)..

Complexity:	1270
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	694.1444545
Formal Charge:	0
Heavy Atom Count:	48
Hydrogen Bond Acceptor Count:	15
Hydrogen Bond Donor Count:	5
Isotope Atom Count:	0
Monoisotopic Mass:	694.1444545
Rotatable Bond Count:	14
Topological Polar Surface Area:	251Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0