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1313738-85-0 molecular structure
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3,4-dihydroxy-9,10-dioxo-N-(propan-2-yl)-9,10-dihydroanthracene-2-sulfonamide

ChemBase ID: 63804
Molecular Formular: C17H15NO6S
Molecular Mass: 361.3691
Monoisotopic Mass: 361.06200821
SMILES and InChIs

SMILES:
Oc1c2C(=O)c3ccccc3C(=O)c2cc(S(=O)(=O)NC(C)C)c1O
Canonical SMILES:
CC(NS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(c1O)O)C
InChI:
InChI=1S/C17H15NO6S/c1-8(2)18-25(23,24)12-7-11-13(17(22)16(12)21)15(20)10-6-4-3-5-9(10)14(11)19/h3-8,18,21-22H,1-2H3
InChIKey:
NXQWDUGUUKTWBU-UHFFFAOYSA-N

Cite this record

CBID:63804 http://www.chembase.cn/molecule-63804.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-(propan-2-yl)-9,10-dihydroanthracene-2-sulfonamide
IUPAC Traditional name
3,4-dihydroxy-N-isopropyl-9,10-dioxoanthracene-2-sulfonamide
Synonyms
3,4-Dihydroxy-N-isopropyl-9,10-dioxo-9,10-dihydroanthracene-2-sulfonamide
CAS Number
1313738-85-0
MDL Number
MFCD19443929
PubChem SID
162029543
PubChem CID
66521667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 66521667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.444431  H Acceptors
H Donor LogD (pH = 5.5) 2.2403505 
LogD (pH = 7.4) 0.902804  Log P 2.5646653 
Molar Refractivity 91.3348 cm3 Polarizability 35.391983 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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