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394655-17-5 molecular structure
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2-(3-methoxyphenyl)-2-(4-methylbenzenesulfonyl)acetonitrile

ChemBase ID: 811940
Molecular Formular: C16H15NO3S
Molecular Mass: 301.3602
Monoisotopic Mass: 301.07726435
SMILES and InChIs

SMILES:
C(C#N)(S(=O)(=O)c1ccc(cc1)C)c1cc(ccc1)OC
Canonical SMILES:
COc1cccc(c1)C(S(=O)(=O)c1ccc(cc1)C)C#N
InChI:
InChI=1S/C16H15NO3S/c1-12-6-8-15(9-7-12)21(18,19)16(11-17)13-4-3-5-14(10-13)20-2/h3-10,16H,1-2H3
InChIKey:
AKXOEGAYYADGKT-UHFFFAOYSA-N

Cite this record

CBID:811940 http://www.chembase.cn/molecule-811940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenyl)-2-(4-methylbenzenesulfonyl)acetonitrile
IUPAC Traditional name
2-(3-methoxyphenyl)-2-(4-methylbenzenesulfonyl)acetonitrile
Synonyms
(3-METHOXYPHENYL)[(4-METHYLPHENYL)SULFONYL]ACETONITRILE
CAS Number
394655-17-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31594 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31594 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.572463  H Acceptors
H Donor LogD (pH = 5.5) 3.0982301 
LogD (pH = 7.4) 3.097942  Log P 3.0982337 
Molar Refractivity 80.7388 cm3 Polarizability 31.860832 Å3
Polar Surface Area 67.16 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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