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MFCD17480454 molecular structure
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4-(chlorosulfonyl)-5-methylthiophene-2-carboxylic acid

ChemBase ID: 270699
Molecular Formular: C6H5ClO4S2
Molecular Mass: 240.6845
Monoisotopic Mass: 239.93177832
SMILES and InChIs

SMILES:
c1(S(=O)(=O)Cl)cc(sc1C)C(=O)O
Canonical SMILES:
OC(=O)c1sc(c(c1)S(=O)(=O)Cl)C
InChI:
InChI=1S/C6H5ClO4S2/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)
InChIKey:
OWIRUVOQVJXGHS-UHFFFAOYSA-N

Cite this record

CBID:270699 http://www.chembase.cn/molecule-270699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chlorosulfonyl)-5-methylthiophene-2-carboxylic acid
IUPAC Traditional name
4-(chlorosulfonyl)-5-methylthiophene-2-carboxylic acid
Synonyms
4-(chlorosulfonyl)-5-methylthiophene-2-carboxylic acid
MDL Number
MFCD17480454
PubChem SID
164326609
PubChem CID
50987629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69759 external link Add to cart Please log in.
Data Source Data ID
PubChem 50987629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3393612  H Acceptors
H Donor LogD (pH = 5.5) -0.009564795 
LogD (pH = 7.4) -1.2815877  Log P 2.135874 
Molar Refractivity 49.4546 cm3 Polarizability 19.49044 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
148 - 150°C expand Show data source
Hydrophobicity(logP)
0.176 expand Show data source
Purity
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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