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1196155-98-2 molecular structure
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3-(4-methanesulfonylphenyl)propanal

ChemBase ID: 814410
Molecular Formular: C10H12O3S
Molecular Mass: 212.26548
Monoisotopic Mass: 212.05071524
SMILES and InChIs

SMILES:
C(=O)CCc1ccc(cc1)S(=O)(=O)C
Canonical SMILES:
O=CCCc1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C10H12O3S/c1-14(12,13)10-6-4-9(5-7-10)3-2-8-11/h4-8H,2-3H2,1H3
InChIKey:
SLVQBKHKGCXBQV-UHFFFAOYSA-N

Cite this record

CBID:814410 http://www.chembase.cn/molecule-814410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methanesulfonylphenyl)propanal
IUPAC Traditional name
3-(4-methanesulfonylphenyl)propanal
Synonyms
3-(4-(methylsulfonyl)phenyl)propanal
CAS Number
1196155-98-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36574 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36574 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.015429  H Acceptors
H Donor LogD (pH = 5.5) 0.73725504 
LogD (pH = 7.4) 0.73725504  Log P 0.73725504 
Molar Refractivity 55.0448 cm3 Polarizability 21.913755 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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