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132898-96-5 molecular structure
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2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonyl chloride

ChemBase ID: 164641
Molecular Formular: C8H4ClNO4S
Molecular Mass: 245.63966
Monoisotopic Mass: 244.95495629
SMILES and InChIs

SMILES:
c1(ccc2c(c1)C(=O)C(=O)N2)S(=O)(=O)Cl
Canonical SMILES:
O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)Cl
InChI:
InChI=1S/C8H4ClNO4S/c9-15(13,14)4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
InChIKey:
JUJRKHHCIXKFQG-UHFFFAOYSA-N

Cite this record

CBID:164641 http://www.chembase.cn/molecule-164641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
IUPAC Traditional name
2,3-dioxo-1H-indole-5-sulfonyl chloride
Synonyms
2,3-Dihydro-2,3-dioxo-1H-indole-5-sulfonyl Chloride
5-Isatinsulfonyl Chloride
5-(Chlorosulfonyl) Isatin
2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonyl chloride
CAS Number
132898-96-5
MDL Number
MFCD11974220
PubChem SID
162258776
PubChem CID
15908947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15908947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.593106  H Acceptors
H Donor LogD (pH = 5.5) 1.5475137 
LogD (pH = 7.4) 1.522247  Log P 1.5478466 
Molar Refractivity 54.6692 cm3 Polarizability 20.785612 Å3
Polar Surface Area 80.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
184 - 186°C expand Show data source
Hydrophobicity(logP)
-1.144 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C380015 external link
Reagent used in the preparation of biologically active Isatin derivatives.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Havran, L., et al.: Bioorg. Med. Chem., 17, 7755 (2009)
  • • Chu, W., et al.: J. Med. Chem., 52, 2188 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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