tetrasodium 4,5-dihydroxy-3,6-bis[2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 105982
• Molecular Formular: C22H12N4Na4O14S4
• Molecular Mass: 776.56816
• Monoisotopic Mass: 775.88236221
• SMILES: [Na+].[Na+].[Na+].[Na+].Oc1c(/N=N/c2ccccc2S(=O)(=O)[O-])c(cc2c1c(O)c(/N=N/c1ccccc1S(=O)(=O)[O-])c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1c2c(cc(c1/N=N/c1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-])cc(c(c2O)/N=N/c1ccccc1S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C22H16N4O14S4.4Na/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34;;;;/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40);;;;/q;4*+1/p-4
• InChIKey: FCMRBZBGGXLKBC-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 4,5-dihydroxy-3,6-bis[2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; tetrasodium 4,5-dihydroxy-3,6-bis[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: tetrapotassium 4,5-dihydroxy-3,6-bis[2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; tetrasodium 4,5-dihydroxy-3,6-bis[(E)-2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate; tetrasodium 4,5-dihydroxy-3,6-bis[2-(2-sulfonatophenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: Tetrasodium 4,5-dihydroxy-3,6-bis[(2-sulfonatophenyl)azo]naphthalene-2,7-disulfonate; Sulfonazo III salt; 3,6-bis[o-Sulfophenylazo]-4,5-di-hydroxy-2,7-naphthalenedisulfonic acid; SULFONAZO III SODIUM SALT; Sulfonazo III sodium salt; 2,7-Bis(2-sulfophenylazo)chromotropic acid tetrasodium salt; 3,6-Bis(2-sulfophenylazo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid tetrasodium salt; 偶氮磺 III 四钠盐; 2,7-双(2-磺酰苯基偶氮)变色酸 四钠盐; 3,6-双(2-磺酰苯基偶氮)-4,5-二羟基-2,7-萘二磺酸 四钠盐; 偶氮磺 III 钠盐

Database IDs

• CAS Number: 164581-28-6; 68504-35-8
• EC Number: 270-924-9; 217-089-9
• MDL Number: MFCD00003942
• Beilstein Number: 1900148
• PubChem SID: 162092704; 24888554
• PubChem CID: 71299731

CALCULATED PROPERTIES

• Acid pKa: -3.2960885
• H Acceptors: 18
• H Donor: 2
• LogD (pH = 5.5): -5.614601
• LogD (pH = 7.4): -5.6157365
• Log P: -4.990118
• Molar Refractivity: 153.1112 cm^3
• Polarizability: 59.995693 Å^3
• Polar Surface Area: 318.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ^=300°C; > 300°C
• Absorption Wavelength: λmax 567 nm; λmax 629 nm (2nd)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: titration indicator (for SO4)
• Empirical Formula (Hill Notation): C22H12N4Na4O14S4

DETAILS

MP Biomedicals - 02195510

Sodium Salt
Indicator for titrimetric determination of sulfates and sulfur.

Sigma Aldrich - S6381

Analysis Note
Sodium content on label.

Sigma Aldrich - 86170

General description
Visit our Titration Center to learn more.
Packaging
5 g in glass bottle

REFERENCES

• Anal. Chem. , 37 : 1159, (1965).
• Indicator for determination of sulfates and sulfur: Anal. Chem., 37, 1159 (1965). Spectrophotometric reagent for alkaline earth metals.