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60166-85-0 molecular structure
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5-iodothiophene-2-carboxylic acid

ChemBase ID: 798855
Molecular Formular: C5H3IO2S
Molecular Mass: 254.04559
Monoisotopic Mass: 253.88984834
SMILES and InChIs

SMILES:
s1c(ccc1I)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(s1)I
InChI:
InChI=1S/C5H3IO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey:
HQCXDWXNOLVWER-UHFFFAOYSA-N

Cite this record

CBID:798855 http://www.chembase.cn/molecule-798855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodothiophene-2-carboxylic acid
IUPAC Traditional name
5-iodothiophene-2-carboxylic acid
Synonyms
5-iodo-thiophene-2-carboxylic acid
CAS Number
60166-85-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12519 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12519 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3238792  H Acceptors
H Donor LogD (pH = 5.5) 0.47848022 
LogD (pH = 7.4) -0.7822822  Log P 2.6386507 
Molar Refractivity 42.7265 cm3 Polarizability 16.945812 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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