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19991-69-6 molecular structure
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2-formylthiophene-3-carboxylic acid

ChemBase ID: 236503
Molecular Formular: C6H4O3S
Molecular Mass: 156.15916
Monoisotopic Mass: 155.98811499
SMILES and InChIs

SMILES:
c1(c(scc1)C=O)C(=O)O
Canonical SMILES:
O=Cc1sccc1C(=O)O
InChI:
InChI=1S/C6H4O3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H,(H,8,9)
InChIKey:
IZHLGRWNUWACRX-UHFFFAOYSA-N

Cite this record

CBID:236503 http://www.chembase.cn/molecule-236503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-formylthiophene-3-carboxylic acid
IUPAC Traditional name
2-formylthiophene-3-carboxylic acid
Synonyms
2-formylthiophene-3-carboxylic acid
CAS Number
19991-69-6
MDL Number
MFCD00835583
PubChem SID
164292413
PubChem CID
817930

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 817930 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4539013  H Acceptors
H Donor LogD (pH = 5.5) 0.17413987 
LogD (pH = 7.4) -1.5896647  Log P 1.2562125 
Molar Refractivity 36.7881 cm3 Polarizability 13.393102 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.314 expand Show data source
Purity
95% expand Show data source
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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