tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate

• ChemBase ID: 103577
• Molecular Formular: C31H28N2Na4O13S
• Molecular Mass: 760.5837
• Monoisotopic Mass: 760.09028709
• SMILES: [Na+].[Na+].[Na+].[Na+].Cc1c(O)c(CN(CC(=O)[O-])CC(=O)[O-])cc(c1)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1
• Canonical SMILES: [O-]C(=O)CN(Cc1cc(cc(c1O)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)CC(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C31H32N2O13S.4Na/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;4*+1/p-4
• InChIKey: YIIQUYHVWRJXEM-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate; tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
• IUPAC Traditional name: tetrasodium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate; tetrapotassium 2-[({5-[3-(3-{[bis(carboxylatomethyl)amino]methyl}-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl}methyl)(carboxylatomethyl)amino]acetate
• Synonyms: 3,3′-Bis[N,N-bis(carboxymethyl)aminomethyl]-o-cresolsulfonephthalein tetrasodium salt; Xylenol Orange tetrasodium salt; 3,3'-bis[N,N-di(Carboxymethyl) aminomethyl]-o-cresolsulfonephthaleine sodium salt; XYLENOL ORANGE; 3,3′-双[N,N-双(羧甲基)氨基甲基]-邻甲酚磺酰酞 四钠盐; 二甲酚橙 四钠盐; 二甲苯酚橙钠盐

Database IDs

• CAS Number: 3618-43-7
• EC Number: 222-805-8
• MDL Number: MFCD00044293
• PubChem SID: 24864725; 162103012; 24860529
• PubChem CID: 2724221

CALCULATED PROPERTIES

• Acid pKa: 1.7009012
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): -7.8401675
• LogD (pH = 7.4): -10.040226
• Log P: -2.8623013
• Molar Refractivity: 208.9714 cm^3
• Polarizability: 63.493008 Å^3
• Polar Surface Area: 250.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 195 °C (dec.)(lit.); 210°C (dec.)
• Absorption Wavelength: λmax 580 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 0.1% w/v aq. soln.
• Grade: ACS reagent; indicator for metal titration
• Compostion: Dye content, 90%
• Suitability: passes test for suitability for complexometry; passes test for test of sensitivity
• Empirical Formula (Hill Notation): C31H28N2Na4O13S

DETAILS

MP Biomedicals - 02152269

Hygroscopic Photometric reagent and metal indicator for a wide variety of metals. Versatile indicator for EDTA titrations in the acidic range.

Sigma Aldrich - 227854

Packaging
5 g in glass bottle

Sigma Aldrich - 33825

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 398187

Packaging
1, 5, 25 g in glass bottle

REFERENCES

• Cheng, K.L., et al., Handbook of Organic Analytical Reagents, CRC Press, (1982).