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1313738-89-4 molecular structure
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3,4-dihydroxy-N-(4-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide

ChemBase ID: 63808
Molecular Formular: C21H15NO7S
Molecular Mass: 425.4113
Monoisotopic Mass: 425.05692283
SMILES and InChIs

SMILES:
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)Nc2ccc(OC)cc2)c1O
Canonical SMILES:
COc1ccc(cc1)NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O
InChI:
InChI=1S/C21H15NO7S/c1-29-12-8-6-11(7-9-12)22-30(27,28)16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3
InChIKey:
MUHNZLPBAUWQNQ-UHFFFAOYSA-N

Cite this record

CBID:63808 http://www.chembase.cn/molecule-63808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydroxy-N-(4-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
IUPAC Traditional name
3,4-dihydroxy-N-(4-methoxyphenyl)-9,10-dioxoanthracene-2-sulfonamide
Synonyms
3,4-Dihydroxy-N-(4-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CAS Number
1313738-89-4
MDL Number
MFCD19443930
PubChem SID
162029547
PubChem CID
66521680

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069133 external link Add to cart Please log in.
Data Source Data ID
PubChem 66521680 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.3853436  H Acceptors
H Donor LogD (pH = 5.5) 2.9367576 
LogD (pH = 7.4) 1.571055  Log P 3.2915695 
Molar Refractivity 108.4082 cm3 Polarizability 41.961838 Å3
Polar Surface Area 130.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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