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15792-50-4 molecular structure
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disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzene-1-sulfonate

ChemBase ID: 103687
Molecular Formular: C35H26N6Na2O10S3
Molecular Mass: 832.78968
Monoisotopic Mass: 832.06679262
SMILES and InChIs

SMILES:
[Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1c(cc(cc1)c1ccc(cc1)/N=N/c1c(O)n(nc1C)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1S(=O)(=O)[O-])c1ccc(cc1)/N=N/c1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C35H28N6O10S3.2Na/c1-22-3-16-31(17-4-22)54(49,50)51-29-14-10-27(11-15-29)36-38-32-20-7-25(21-33(32)53(46,47)48)24-5-8-26(9-6-24)37-39-34-23(2)40-41(35(34)42)28-12-18-30(19-13-28)52(43,44)45;;/h3-21,42H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChIKey:
DBWXHWIECBQPCI-UHFFFAOYSA-L

Cite this record

CBID:103687 http://www.chembase.cn/molecule-103687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzene-1-sulfonate
IUPAC Traditional name
dipotassium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzenesulfonate
disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzenesulfonate
Synonyms
ACID ORANGE 63
Acid Orange 63
CAS Number
15792-50-4
EC Number
239-894-4
MDL Number
MFCD00003120
PubChem SID
24852031
162103131
PubChem CID
9566053
Color Index Number
22870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9566053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8073664  H Acceptors 14 
H Donor LogD (pH = 5.5) 3.3005664 
LogD (pH = 7.4) 2.3487756  Log P 3.8701837 
Molar Refractivity 202.9448 cm3 Polarizability 78.40009 Å3
Polar Surface Area 245.26 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 424 nm 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
German water hazard class
3 expand Show data source
Compostion
Dye content, 45% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C35H26N6Na2O10S3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152604 external link
C.I. 22870
Dye content: ~ 40%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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