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15139-76-1 molecular structure
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disodium 4-{2-[3-(ethoxycarbonyl)-5-hydroxy-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}naphthalene-1-sulfonate

ChemBase ID: 128730
Molecular Formular: C22H16N4Na2O9S2
Molecular Mass: 590.49338
Monoisotopic Mass: 590.01540867
SMILES and InChIs

SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1ccc(/N=N/c2c(nn(c3ccc(cc3)S(=O)(=O)[O-])c2O)C(=O)OCC)c2ccccc12
Canonical SMILES:
CCOC(=O)c1nn(c(c1/N=N/c1ccc(c2c1cccc2)S(=O)(=O)[O-])O)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C22H18N4O9S2.2Na/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17;;/h3-12,27H,2H2,1H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChIKey:
LLTKITSFUJSOCC-UHFFFAOYSA-L

Cite this record

CBID:128730 http://www.chembase.cn/molecule-128730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 4-{2-[3-(ethoxycarbonyl)-5-hydroxy-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}naphthalene-1-sulfonate
IUPAC Traditional name
disodium 4-{2-[3-(ethoxycarbonyl)-5-hydroxy-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}naphthalene-1-sulfonate
Synonyms
C.I. Acid Orange 137
Orange B
CAS Number
15139-76-1
EC Number
239-201-5
PubChem SID
162223036
PubChem CID
71308250
5362511
Chemspider ID
16735944
Wikipedia Title
Orange_B

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.5170424  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.2172632 
LogD (pH = 7.4) -2.0108109  Log P -0.16902463 
Molar Refractivity 131.8266 cm3 Polarizability 52.147488 Å3
Polar Surface Area 203.47 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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