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23894-07-7 molecular structure
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3,6-dihydroxynaphthalene-2,7-disulfonic acid

ChemBase ID: 798136
Molecular Formular: C10H8O8S2
Molecular Mass: 320.29572
Monoisotopic Mass: 319.96605922
SMILES and InChIs

SMILES:
c1(cc2c(cc1O)cc(c(c2)S(=O)(=O)O)O)S(=O)(=O)O
Canonical SMILES:
Oc1cc2cc(O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O
InChI:
InChI=1S/C10H8O8S2/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
InChIKey:
AKYPSKXBHUGOHU-UHFFFAOYSA-N

Cite this record

CBID:798136 http://www.chembase.cn/molecule-798136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dihydroxynaphthalene-2,7-disulfonic acid
IUPAC Traditional name
3,6-dihydroxynaphthalene-2,7-disulfonic acid
Synonyms
3,6-dihydroxy-2,7-Naphthalenedisulfonic acid
CAS Number
23894-07-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10455 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10455 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.999522  H Acceptors
H Donor LogD (pH = 5.5) -2.7353914 
LogD (pH = 7.4) -2.7354748  Log P 2.0174053 
Molar Refractivity 67.715 cm3 Polarizability 28.423306 Å3
Polar Surface Area 149.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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INTERNET

INTERNET

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