disodium 4,5-dihydroxy-3,6-bis[2-(4-nitro-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 104433
• Molecular Formular: C22H12N6Na2O18S4
• Molecular Mass: 822.59962
• Monoisotopic Mass: 821.88863014
• SMILES: [Na+].[Na+].Oc1c(/N=N/c2c(cc(cc2)[N+](=O)[O-])S(=O)(=O)O)c(cc2cc(c(/N=N/c3c(cc(cc3)[N+](=O)[O-])S(=O)(=O)O)c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)O)/N=N/c1c(O)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C22H14N6O18S4.2Na/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40;;/h1-8,29-30H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2
• InChIKey: CKLNXXLIRDZLQS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4,5-dihydroxy-3,6-bis[2-(4-nitro-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4,5-dihydroxy-3,6-bis[2-(4-nitro-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; disodium 4,5-dihydroxy-3,6-bis[2-(4-nitro-2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: 2,7-bis-(4'-NITRO-2'-SULFOPHENYLAZO)-1,8-DIHYDROXY NAPHTHALENE-3,6-DISULFONIC ACID SODIUM SALT; NITROSULFONAZO III; 2,7-Bis(4-nitro-2-sulfophenylazo)chromotropic acid tetrasodium salt; Nitrosulfonazo III

Database IDs

• CAS Number: 1964-89-2
• EC Number: 217-808-6
• MDL Number: MFCD00003950
• Beilstein Number: 1899945
• PubChem SID: 162091539; 24849300
• PubChem CID: 71299701

CALCULATED PROPERTIES

• Acid pKa: -3.7269976
• H Acceptors: 22
• H Donor: 4
• LogD (pH = 5.5): -5.7347007
• LogD (pH = 7.4): -5.7410426
• Log P: 3.7709746
• Molar Refractivity: 170.004 cm^3
• Polarizability: 64.34693 Å^3
• Polar Surface Area: 404.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 407 nm; λmax 573 nm (2nd)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C22H10N6Na4O18S4

DETAILS

MP Biomedicals - 02155928

Green crystals. Suitable as an indicator for the determination of sulfur.

Sigma Aldrich - 153362

Application
For the rapid titrimetric determination of phosphates and sulfates
Packaging
1 g in glass bottle

REFERENCES

• Anal. Chim. Acta, 39: 375 (1967).