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80360-14-1 molecular structure
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1-(benzenesulfonyl)-3-iodo-1H-indole

ChemBase ID: 22408
Molecular Formular: C14H10INO2S
Molecular Mass: 383.20417
Monoisotopic Mass: 382.94769757
SMILES and InChIs

SMILES:
c1ccc2n(cc(c2c1)I)S(=O)(=O)c1ccccc1
Canonical SMILES:
Ic1cn(c2c1cccc2)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C14H10INO2S/c15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11/h1-10H
InChIKey:
GKYWOZYEMLEJFK-UHFFFAOYSA-N

Cite this record

CBID:22408 http://www.chembase.cn/molecule-22408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-3-iodo-1H-indole
IUPAC Traditional name
1-(benzenesulfonyl)-3-iodoindole
Synonyms
3-Iodo-1-(phenylsulfonyl)indole
3-Iodo-1-(phenylsulfonyl)-1H-indole
1-Benzenesulfonyl-3-iodoindole
3-Iodo-1-(phenylsulfonyl)indole
3-碘-1-(苯磺酰)吲哚
CAS Number
80360-14-1
MDL Number
MFCD09037474
PubChem SID
160985715
PubChem CID
10927077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10927077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9303262  LogD (pH = 7.4) 3.9303262 
Log P 3.9303262  Molar Refractivity 83.5273 cm3
Polarizability 34.268326 Å3 Polar Surface Area 39.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-129°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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