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671215-62-6 molecular structure
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1-(benzenesulfonyl)-1H-indole-5-carbaldehyde

ChemBase ID: 71252
Molecular Formular: C15H11NO3S
Molecular Mass: 285.31774
Monoisotopic Mass: 285.04596422
SMILES and InChIs

SMILES:
S(=O)(=O)(n1c2c(cc1)cc(C=O)cc2)c1ccccc1
Canonical SMILES:
O=Cc1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C15H11NO3S/c17-11-12-6-7-15-13(10-12)8-9-16(15)20(18,19)14-4-2-1-3-5-14/h1-11H
InChIKey:
LQORWTDKWNXPCY-UHFFFAOYSA-N

Cite this record

CBID:71252 http://www.chembase.cn/molecule-71252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-1H-indole-5-carbaldehyde
IUPAC Traditional name
1-(benzenesulfonyl)indole-5-carbaldehyde
Synonyms
1-(Benzenesulfonyl)-1H-indole-5-carbaldehyde
CAS Number
671215-62-6
MDL Number
MFCD03840605
PubChem SID
162036842
PubChem CID
17750387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.713884  LogD (pH = 7.4) 2.713884 
Log P 2.713884  Molar Refractivity 76.7488 cm3
Polarizability 31.143978 Å3 Polar Surface Area 56.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
116 - 117 °C expand Show data source
116-117°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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