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21243-09-4 molecular structure
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3-[(2-fluorophenyl)sulfanyl]propanoic acid

ChemBase ID: 250792
Molecular Formular: C9H9FO2S
Molecular Mass: 200.2299632
Monoisotopic Mass: 200.03072875
SMILES and InChIs

SMILES:
C(=O)(CCSc1c(F)cccc1)O
Canonical SMILES:
OC(=O)CCSc1ccccc1F
InChI:
InChI=1S/C9H9FO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey:
JPMXZLIXJBBIGL-UHFFFAOYSA-N

Cite this record

CBID:250792 http://www.chembase.cn/molecule-250792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-fluorophenyl)sulfanyl]propanoic acid
IUPAC Traditional name
3-[(2-fluorophenyl)sulfanyl]propanoic acid
Synonyms
3-[(2-fluorophenyl)thio]propanoic acid
CAS Number
21243-09-4
MDL Number
MFCD06208520
PubChem SID
164306702
PubChem CID
7131505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-15264 external link Add to cart Please log in.
Data Source Data ID
PubChem 7131505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8829653  H Acceptors
H Donor LogD (pH = 5.5) 0.7332645 
LogD (pH = 7.4) -0.8669257  Log P 2.355383 
Molar Refractivity 49.8665 cm3 Polarizability 19.129553 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
118 - 120°C expand Show data source
Hydrophobicity(logP)
2.412 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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