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1227268-73-6 molecular structure
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1-(benzenesulfonyl)-5-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 292313
Molecular Formular: C13H8ClIN2O2S
Molecular Mass: 418.63729
Monoisotopic Mass: 417.90397419
SMILES and InChIs

SMILES:
Clc1cnc2n(c(I)cc2c1)S(=O)(=O)c1ccccc1
Canonical SMILES:
Clc1cnc2c(c1)cc(n2S(=O)(=O)c1ccccc1)I
InChI:
InChI=1S/C13H8ClIN2O2S/c14-10-6-9-7-12(15)17(13(9)16-8-10)20(18,19)11-4-2-1-3-5-11/h1-8H
InChIKey:
YYYUCRQCSHPIJG-UHFFFAOYSA-N

Cite this record

CBID:292313 http://www.chembase.cn/molecule-292313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-5-chloro-2-iodo-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
1-(benzenesulfonyl)-5-chloro-2-iodopyrrolo[2,3-b]pyridine
Synonyms
5-Chloro-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CAS Number
1227268-73-6
PubChem SID
180677844
PubChem CID
70701085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241096 Please log in.
Data Source Data ID
PubChem 70701085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.922776  LogD (pH = 7.4) 3.922776 
Log P 3.922776  Molar Refractivity 84.4267 cm3
Polarizability 34.846237 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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