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56105-99-8 molecular structure
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(4-cyanophenyl)methanesulfonyl chloride

ChemBase ID: 88918
Molecular Formular: C8H6ClNO2S
Molecular Mass: 215.65674
Monoisotopic Mass: 214.98077712
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)CS(=O)(=O)Cl
Canonical SMILES:
N#Cc1ccc(cc1)CS(=O)(=O)Cl
InChI:
InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-3-1-7(5-10)2-4-8/h1-4H,6H2
InChIKey:
UKKQISHRHXSEGI-UHFFFAOYSA-N

Cite this record

CBID:88918 http://www.chembase.cn/molecule-88918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-cyanophenyl)methanesulfonyl chloride
IUPAC Traditional name
(4-cyanophenyl)methanesulfonyl chloride
Synonyms
4-[(Chlorosulphonyl)methyl]benzonitrile
alpha-(Chlorosulphonyl)-4-cyanotoluene
(4-Cyanophenyl)methanesulphonyl chloride
(4-cyanophenyl)methanesulfonyl chloride
CAS Number
56105-99-8
MDL Number
MFCD07690517
PubChem SID
162075814
PubChem CID
15480555

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.662317  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 20.12574 Å3
Polar Surface Area 57.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100 - 102°C expand Show data source
99.5-101.5°C expand Show data source
Hydrophobicity(logP)
-0.132 expand Show data source
Storage Warning
Corrosive/Toxic/Harmful/Moisture Sensitive/Store under Argon expand Show data source
Purity
90% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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