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81926-28-5 molecular structure
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methyl 4-(chlorosulfonyl)butanoate

ChemBase ID: 89623
Molecular Formular: C5H9ClO4S
Molecular Mass: 200.64056
Monoisotopic Mass: 199.99100745
SMILES and InChIs

SMILES:
S(=O)(=O)(CCCC(=O)OC)Cl
Canonical SMILES:
COC(=O)CCCS(=O)(=O)Cl
InChI:
InChI=1S/C5H9ClO4S/c1-10-5(7)3-2-4-11(6,8)9/h2-4H2,1H3
InChIKey:
JJXNQSGCXYTONF-UHFFFAOYSA-N

Cite this record

CBID:89623 http://www.chembase.cn/molecule-89623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(chlorosulfonyl)butanoate
IUPAC Traditional name
methyl 4-(chlorosulfonyl)butanoate
Synonyms
3-(Methoxycarbonyl)propane-1-sulphonyl chloride
Methyl 4-(chlorosulphonyl)butyrate
Methyl 4-(chlorosulphonyl)butanoate
Methyl 4-chlorosulfonyl-butanoate
methyl 4-(chlorosulfonyl)butanoate
CAS Number
81926-28-5
MDL Number
MFCD09803016
PubChem SID
162076488
PubChem CID
10608119

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10608119 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.106763266  LogD (pH = 7.4) 0.106763266 
Log P 0.106763266  Molar Refractivity 40.5351 cm3
Polarizability 17.017605 Å3 Polar Surface Area 60.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130 - 133°C expand Show data source
Hydrophobicity(logP)
-0.584 expand Show data source
Storage Warning
Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Purity
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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