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MFCD08056307 molecular structure
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4-phenoxythiophene-2-carboxylic acid

ChemBase ID: 90885
Molecular Formular: C11H8O3S
Molecular Mass: 220.24442
Monoisotopic Mass: 220.01941512
SMILES and InChIs

SMILES:
s1cc(Oc2ccccc2)cc1C(=O)O
Canonical SMILES:
OC(=O)c1scc(c1)Oc1ccccc1
InChI:
InChI=1S/C11H8O3S/c12-11(13)10-6-9(7-15-10)14-8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey:
KTPBODVHKHGJGD-UHFFFAOYSA-N

Cite this record

CBID:90885 http://www.chembase.cn/molecule-90885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenoxythiophene-2-carboxylic acid
IUPAC Traditional name
4-phenoxythiophene-2-carboxylic acid
Synonyms
4-Phenoxythiophene-2-carboxylic acid 95%
MDL Number
MFCD08056307
PubChem SID
162077594
PubChem CID
12910373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6269 external link Add to cart Please log in.
Data Source Data ID
PubChem 12910373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3047245  H Acceptors
H Donor LogD (pH = 5.5) 0.8656267 
LogD (pH = 7.4) -0.38109863  Log P 3.0439973 
Molar Refractivity 56.4449 cm3 Polarizability 21.68544 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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