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175203-45-9 molecular structure
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methyl 5-(chlorosulfonyl)-4-methoxythiophene-3-carboxylate

ChemBase ID: 10363
Molecular Formular: C7H7ClO5S2
Molecular Mass: 270.71048
Monoisotopic Mass: 269.942343
SMILES and InChIs

SMILES:
s1c(c(c(c1)C(=O)OC)OC)S(=O)(=O)Cl
Canonical SMILES:
COC(=O)c1csc(c1OC)S(=O)(=O)Cl
InChI:
InChI=1S/C7H7ClO5S2/c1-12-5-4(6(9)13-2)3-14-7(5)15(8,10)11/h3H,1-2H3
InChIKey:
IJGCJDNTXHGTFB-UHFFFAOYSA-N

Cite this record

CBID:10363 http://www.chembase.cn/molecule-10363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(chlorosulfonyl)-4-methoxythiophene-3-carboxylate
IUPAC Traditional name
methyl 5-(chlorosulfonyl)-4-methoxythiophene-3-carboxylate
Synonyms
methyl 5-chlorosulfonyl-4-methoxythiophene-3-carboxylate
3-Methoxy-4-(methoxycarbonyl)thiophene-2-sulfonyl chloride
Methyl 5-(chlorosulphonyl)-4-methoxythiophene-3-carboxylate
3-Methoxy-4-(methoxycarbonyl)thiophene-2-sulphonyl chloride 97%
CAS Number
175203-45-9
MDL Number
MFCD00173848
PubChem SID
160973670
PubChem CID
2779163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2779163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.957762  H Acceptors
H Donor LogD (pH = 5.5) 1.7117925 
LogD (pH = 7.4) 1.7117925  Log P 1.7117925 
Molar Refractivity 55.0064 cm3 Polarizability 22.34817 Å3
Polar Surface Area 69.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96°C expand Show data source
Storage Warning
Corrosive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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