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1247021-61-9 molecular structure
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2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid

ChemBase ID: 113062
Molecular Formular: C8H6FNO4S
Molecular Mass: 231.2009432
Monoisotopic Mass: 231.0001569
SMILES and InChIs

SMILES:
[N+](=O)(c1c(SCC(=O)O)c(F)ccc1)[O-]
Canonical SMILES:
OC(=O)CSc1c(F)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C8H6FNO4S/c9-5-2-1-3-6(10(13)14)8(5)15-4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
ONSYTFOJBCXYCB-UHFFFAOYSA-N

Cite this record

CBID:113062 http://www.chembase.cn/molecule-113062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid
IUPAC Traditional name
[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid
Synonyms
2-[(2-fluoro-6-nitrophenyl)sulfanyl]acetic acid
CAS Number
1247021-61-9
PubChem SID
162098294
PubChem CID
68757139

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Key Organics
SS-4412 external link Add to cart Please log in.
Data Source Data ID
PubChem 68757139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7544556  H Acceptors
H Donor LogD (pH = 5.5) -0.8293986 
LogD (pH = 7.4) -1.6466463  Log P 1.8507985 
Molar Refractivity 52.5902 cm3 Polarizability 19.374163 Å3
Polar Surface Area 83.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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