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19543-85-2 molecular structure
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3-[(4-fluorophenyl)sulfanyl]propanoic acid

ChemBase ID: 100959
Molecular Formular: C9H9FO2S
Molecular Mass: 200.2299632
Monoisotopic Mass: 200.03072875
SMILES and InChIs

SMILES:
S(c1ccc(cc1)F)CCC(=O)O
Canonical SMILES:
OC(=O)CCSc1ccc(cc1)F
InChI:
InChI=1S/C9H9FO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey:
FDINPNNZXJHPKE-UHFFFAOYSA-N

Cite this record

CBID:100959 http://www.chembase.cn/molecule-100959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-fluorophenyl)sulfanyl]propanoic acid
IUPAC Traditional name
3-[(4-fluorophenyl)sulfanyl]propanoic acid
Synonyms
3-(4-Fluorophenylthio)propanoic acid, tech
3-[(4-fluorophenyl)sulfanyl]propanoic acid
CAS Number
19543-85-2
MDL Number
MFCD00236613
PubChem SID
162087547
PubChem CID
2778889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8733332  H Acceptors
H Donor LogD (pH = 5.5) 0.7239747 
LogD (pH = 7.4) -0.8717812  Log P 2.355383 
Molar Refractivity 49.8665 cm3 Polarizability 19.121773 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-78°C expand Show data source
Hydrophobicity(logP)
2.412 expand Show data source
Storage Warning
Corrosive 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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