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705-02-2 molecular structure
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2-[(2-fluorophenyl)sulfanyl]acetic acid

ChemBase ID: 233108
Molecular Formular: C8H7FO2S
Molecular Mass: 186.2033832
Monoisotopic Mass: 186.01507868
SMILES and InChIs

SMILES:
S(c1c(F)cccc1)CC(=O)O
Canonical SMILES:
OC(=O)CSc1ccccc1F
InChI:
InChI=1S/C8H7FO2S/c9-6-3-1-2-4-7(6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey:
BSTQAHSCLFITHV-UHFFFAOYSA-N

Cite this record

CBID:233108 http://www.chembase.cn/molecule-233108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-fluorophenyl)sulfanyl]acetic acid
IUPAC Traditional name
[(2-fluorophenyl)sulfanyl]acetic acid
Synonyms
[(2-fluorophenyl)thio]acetic acid
CAS Number
705-02-2
MDL Number
MFCD00098428
PubChem SID
164289018
PubChem CID
2740386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-07706 external link Add to cart Please log in.
Data Source Data ID
PubChem 2740386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5568886  H Acceptors
H Donor LogD (pH = 5.5) -0.026106084 
LogD (pH = 7.4) -1.4467883  Log P 1.9108143 
Molar Refractivity 45.2655 cm3 Polarizability 17.306925 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
80 - 82°C expand Show data source
Hydrophobicity(logP)
2.083 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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