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126076-76-4 molecular structure
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2-(benzenesulfonyl)benzaldehyde

ChemBase ID: 22030
Molecular Formular: C13H10O3S
Molecular Mass: 246.2817
Monoisotopic Mass: 246.03506518
SMILES and InChIs

SMILES:
c1cccc(c1)S(=O)(=O)c1c(cccc1)C=O
Canonical SMILES:
O=Cc1ccccc1S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C13H10O3S/c14-10-11-6-4-5-9-13(11)17(15,16)12-7-2-1-3-8-12/h1-10H
InChIKey:
CWKMIEALBOKDCD-UHFFFAOYSA-N

Cite this record

CBID:22030 http://www.chembase.cn/molecule-22030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzenesulfonyl)benzaldehyde
IUPAC Traditional name
2-(benzenesulfonyl)benzaldehyde
Synonyms
2-(Benzenesulphonyl)benzaldehyde
2-(Benzenesulfonyl)benzaldehyde
CAS Number
126076-76-4
MDL Number
MFCD01025569
PubChem SID
160985337
PubChem CID
640916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 640916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6405828  LogD (pH = 7.4) 2.6405828 
Log P 2.6405828  Molar Refractivity 66.1742 cm3
Polarizability 26.278822 Å3 Polar Surface Area 51.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
90-92°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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