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890091-73-3 molecular structure
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3-(4-fluorobenzenesulfonyl)propanenitrile

ChemBase ID: 114655
Molecular Formular: C9H8FNO2S
Molecular Mass: 213.2287232
Monoisotopic Mass: 213.02597772
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)F)CCC#N
Canonical SMILES:
N#CCCS(=O)(=O)c1ccc(cc1)F
InChI:
InChI=1S/C9H8FNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
InChIKey:
LEUZTXMDDQGYQK-UHFFFAOYSA-N

Cite this record

CBID:114655 http://www.chembase.cn/molecule-114655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorobenzenesulfonyl)propanenitrile
IUPAC Traditional name
3-(4-fluorobenzenesulfonyl)propanenitrile
Synonyms
3-[(4-Fluorophenyl)sulfonyl]propanenitrile
CAS Number
890091-73-3
MDL Number
MFCD06496630
PubChem SID
162099990
PubChem CID
4739600

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1997-0008 external link Add to cart Please log in.
Data Source Data ID
PubChem 4739600 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.014421  H Acceptors
H Donor LogD (pH = 5.5) 0.88139045 
LogD (pH = 7.4) 0.88139045  Log P 0.88139045 
Molar Refractivity 49.9583 cm3 Polarizability 19.592676 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.833 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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