Home > Compound List > Compound details
846-70-8 molecular structure
click picture or here to close

sodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate

ChemBase ID: 92402
Molecular Formular: C10H4N2NaO8S-
Molecular Mass: 335.20213
Monoisotopic Mass: 334.95860538
SMILES and InChIs

SMILES:
[O-]c1c(cc(c2c1cc(cc2)S(=O)(=O)[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+]
Canonical SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1[O-])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/p-2
InChIKey:
CGXSFOUXEQBDCJ-UHFFFAOYSA-L

Cite this record

CBID:92402 http://www.chembase.cn/molecule-92402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate
IUPAC Traditional name
sodium 2,4-dinitro-7-sulfonatonaphthalen-1-olate
Synonyms
Acid Yellow 1
Naphthol Yellow S sodium salt
CAS Number
846-70-8
MDL Number
MFCD00003958
PubChem SID
162079100
PubChem CID
13311

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9003 external link Add to cart Please log in.
Data Source Data ID
PubChem 13311 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.865431  H Acceptors
H Donor LogD (pH = 5.5) -2.2185657 
LogD (pH = 7.4) -2.552657  Log P 1.7200323 
Molar Refractivity 79.1896 cm3 Polarizability 26.675308 Å3
Polar Surface Area 171.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle