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3624-68-8 molecular structure
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disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid

ChemBase ID: 798153
Molecular Formular: C16H11ClN2Na2O8S2++
Molecular Mass: 504.82968
Monoisotopic Mass: 503.94407356
SMILES and InChIs

SMILES:
[Na+].[Na+].c1cc2c(c(c1N=Nc1c(cc(c(c1)Cl)S(=O)(=O)O)O)O)cccc2S(=O)(=O)O
Canonical SMILES:
Oc1cc(c(cc1N=Nc1ccc2c(c1O)cccc2S(=O)(=O)O)Cl)S(=O)(=O)O.[Na+].[Na+]
InChI:
InChI=1S/C16H11ClN2O8S2.2Na/c17-10-6-12(13(20)7-15(10)29(25,26)27)19-18-11-5-4-8-9(16(11)21)2-1-3-14(8)28(22,23)24;;/h1-7,20-21H,(H,22,23,24)(H,25,26,27);;/q;2*+1
InChIKey:
FBNOWTWLVCWGCZ-UHFFFAOYSA-N

Cite this record

CBID:798153 http://www.chembase.cn/molecule-798153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid
IUPAC Traditional name
disodium 6-[2-(5-chloro-2-hydroxy-4-sulfophenyl)diazen-1-yl]-5-hydroxynaphthalene-1-sulfonic acid
Synonyms
6-(5-chloro-2-hydroxy-4-sulfophenylazo)-5-hydroxy-1-Naphthalenesulfonic acid disodium salt
CAS Number
3624-68-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10495 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10495 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.344649  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.045056 
LogD (pH = 7.4) -1.6831158  Log P -0.6671978 
Molar Refractivity 106.8388 cm3 Polarizability 41.573677 Å3
Polar Surface Area 173.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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