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164581-28-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:105982 http://www.chembase.cn/molecule-105982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa -3.2960885  H Acceptors 18 
H Donor LogD (pH = 5.5) -5.614601 
LogD (pH = 7.4) -5.6157365  Log P -4.990118 
Molar Refractivity 153.1112 cm3 Polarizability 59.995693 Å3
Polar Surface Area 318.7 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
^=300°C expand Show data source
> 300°C expand Show data source
Absorption Wavelength
λmax 567 nm expand Show data source
λmax 629 nm (2nd) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
titration indicator (for SO4) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C22H12N4Na4O14S4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02195510 external link
Sodium Salt
Indicator for titrimetric determination of sulfates and sulfur.
Sigma Aldrich - S6381 external link
Analysis Note
Sodium content on label.
Sigma Aldrich - 86170 external link
General description
Visit our Titration Center to learn more.
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Anal. Chem. , 37 : 1159, (1965).
  • • Indicator for determination of sulfates and sulfur: Anal. Chem., 37, 1159 (1965). Spectrophotometric reagent for alkaline earth metals.
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PATENTS

PATENTS

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INTERNET

INTERNET

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