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25112-68-9 molecular structure
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sodium thiophene-2-carboxylate

ChemBase ID: 91156
Molecular Formular: C5H3NaO2S
Molecular Mass: 150.13089
Monoisotopic Mass: 149.97514462
SMILES and InChIs

SMILES:
s1cccc1C(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)c1cccs1.[Na+]
InChI:
InChI=1S/C5H4O2S.Na/c6-5(7)4-2-1-3-8-4;/h1-3H,(H,6,7);/q;+1/p-1
InChIKey:
LKYIPGJOXSVWPX-UHFFFAOYSA-M

Cite this record

CBID:91156 http://www.chembase.cn/molecule-91156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium thiophene-2-carboxylate
IUPAC Traditional name
sodium thiophene-2-carboxylate
Synonyms
Sodium thiophene-2-carboxylate
CAS Number
25112-68-9
MDL Number
MFCD00064334
PubChem SID
162077860
PubChem CID
23672340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23672340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3420606  H Acceptors
H Donor LogD (pH = 5.5) -0.59915835 
LogD (pH = 7.4) -1.8731365  Log P 1.5437101 
Molar Refractivity 41.0412 cm3 Polarizability 11.306306 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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