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80360-23-2 molecular structure
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1-(benzenesulfonyl)-1H-indole-2-carbaldehyde

ChemBase ID: 80516
Molecular Formular: C15H11NO3S
Molecular Mass: 285.31774
Monoisotopic Mass: 285.04596422
SMILES and InChIs

SMILES:
S(=O)(=O)(n1c(cc2ccccc12)C=O)c1ccccc1
Canonical SMILES:
O=Cc1cc2c(n1S(=O)(=O)c1ccccc1)cccc2
InChI:
InChI=1S/C15H11NO3S/c17-11-13-10-12-6-4-5-9-15(12)16(13)20(18,19)14-7-2-1-3-8-14/h1-11H
InChIKey:
NWVOBVXBWUGTTO-UHFFFAOYSA-N

Cite this record

CBID:80516 http://www.chembase.cn/molecule-80516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzenesulfonyl)-1H-indole-2-carbaldehyde
IUPAC Traditional name
1-(benzenesulfonyl)indole-2-carbaldehyde
Synonyms
1-(Phenylsulphonyl)-1H-indole-2-carboxaldehyde
1-(phenylsulfonyl)-1H-indole-2-carbaldehyde
CAS Number
80360-23-2
MDL Number
MFCD03086091
PubChem SID
162067636
PubChem CID
2776223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6338854  LogD (pH = 7.4) 2.6338854 
Log P 2.6338854  Molar Refractivity 76.6263 cm3
Polarizability 31.150826 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
111-112°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
Purity
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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