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1313738-90-7 molecular structure
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3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]-9,10-dihydroanthracene-2-sulfonamide

ChemBase ID: 63809
Molecular Formular: C21H12F3NO6S
Molecular Mass: 463.3832896
Monoisotopic Mass: 463.03374277
SMILES and InChIs

SMILES:
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1O
Canonical SMILES:
Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
InChIKey:
XKVNBCMGEUDKNP-UHFFFAOYSA-N

Cite this record

CBID:63809 http://www.chembase.cn/molecule-63809.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]-9,10-dihydroanthracene-2-sulfonamide
IUPAC Traditional name
3,4-dihydroxy-9,10-dioxo-N-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
Synonyms
3,4-Dihydroxy-9,10-dioxo-N-(4-(trifluoromethyl)-phenyl)-9,10-dihydroanthracene-2-sulfonamide
CAS Number
1313738-90-7
MDL Number
MFCD19443927
PubChem SID
162029548
PubChem CID
66521681

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069134 external link Add to cart Please log in.
Data Source Data ID
PubChem 66521681 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.379011  H Acceptors
H Donor LogD (pH = 5.5) 3.9690588 
LogD (pH = 7.4) 2.5777905  Log P 4.3270893 
Molar Refractivity 107.9187 cm3 Polarizability 40.628544 Å3
Polar Surface Area 120.77 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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