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51045-34-2 molecular structure
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(2-cyanophenyl)methanesulfonyl chloride

ChemBase ID: 250658
Molecular Formular: C8H6ClNO2S
Molecular Mass: 215.65674
Monoisotopic Mass: 214.98077712
SMILES and InChIs

SMILES:
S(=O)(=O)(Cc1c(C#N)cccc1)Cl
Canonical SMILES:
N#Cc1ccccc1CS(=O)(=O)Cl
InChI:
InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-4-2-1-3-7(8)5-10/h1-4H,6H2
InChIKey:
OJOPRZBXIJOTKB-UHFFFAOYSA-N

Cite this record

CBID:250658 http://www.chembase.cn/molecule-250658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-cyanophenyl)methanesulfonyl chloride
IUPAC Traditional name
(2-cyanophenyl)methanesulfonyl chloride
Synonyms
(2-cyanophenyl)methanesulfonyl chloride
CAS Number
51045-34-2
MDL Number
MFCD07355846
PubChem SID
164306568
PubChem CID
14275690

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14275690 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.28881  H Acceptors
H Donor LogD (pH = 5.5) 1.5377812 
LogD (pH = 7.4) 1.5377812  Log P 1.5377812 
Molar Refractivity 50.5612 cm3 Polarizability 20.126127 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
85 - 87°C expand Show data source
Hydrophobicity(logP)
0.0080 expand Show data source
Purity
95% expand Show data source
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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