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53333-76-9 molecular structure
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2,2-dimethylpropane-1-sulfonyl chloride

ChemBase ID: 277350
Molecular Formular: C5H11ClO2S
Molecular Mass: 170.65764
Monoisotopic Mass: 170.01682827
SMILES and InChIs

SMILES:
S(=O)(=O)(CC(C)(C)C)Cl
Canonical SMILES:
CC(CS(=O)(=O)Cl)(C)C
InChI:
InChI=1S/C5H11ClO2S/c1-5(2,3)4-9(6,7)8/h4H2,1-3H3
InChIKey:
RSLHISYPEJMMDT-UHFFFAOYSA-N

Cite this record

CBID:277350 http://www.chembase.cn/molecule-277350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylpropane-1-sulfonyl chloride
IUPAC Traditional name
2,2-dimethylpropane-1-sulfonyl chloride
Synonyms
2,2-dimethylpropane-1-sulfonyl chloride
CAS Number
53333-76-9
MDL Number
MFCD10697745
PubChem SID
164333260
PubChem CID
12574632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12574632 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5795159  LogD (pH = 7.4) 1.5795159 
Log P 1.5795159  Molar Refractivity 38.3693 cm3
Polarizability 16.082804 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.523 expand Show data source
Purity
95% expand Show data source
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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