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846-70-8 molecular structure
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sodium 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid

ChemBase ID: 798658
Molecular Formular: C10H6N2NaO8S+
Molecular Mass: 337.21801
Monoisotopic Mass: 336.97425544
SMILES and InChIs

SMILES:
[Na+].c1(c(c2c(c(c1)[N+](=O)[O-])ccc(c2)S(=O)(=O)O)O)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1O)cc(cc2)S(=O)(=O)O.[Na+]
InChI:
InChI=1S/C10H6N2O8S.Na/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17;/h1-4,13H,(H,18,19,20);/q;+1
InChIKey:
CGXSFOUXEQBDCJ-UHFFFAOYSA-N

Cite this record

CBID:798658 http://www.chembase.cn/molecule-798658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 8-hydroxy-5,7-dinitronaphthalene-2-sulfonic acid
IUPAC Traditional name
sodium naphthol yellow S
Synonyms
8-hydroxy-5,7-dinitroNaphthalene-2-sulfonic acid sodium salt
CAS Number
846-70-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11889 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11889 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.7033143  H Acceptors
H Donor LogD (pH = 5.5) -2.0157928 
LogD (pH = 7.4) -2.5686746  Log P 1.7200323 
Molar Refractivity 67.7526 cm3 Polarizability 27.038925 Å3
Polar Surface Area 160.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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