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387358-51-2 molecular structure
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2-fluoro-5-methanesulfonylaniline

ChemBase ID: 10244
Molecular Formular: C7H8FNO2S
Molecular Mass: 189.2073232
Monoisotopic Mass: 189.02597772
SMILES and InChIs

SMILES:
c1c(ccc(c1N)F)S(=O)(=O)C
Canonical SMILES:
Fc1ccc(cc1N)S(=O)(=O)C
InChI:
InChI=1S/C7H8FNO2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
InChIKey:
NUBPBOIRQMDMNG-UHFFFAOYSA-N

Cite this record

CBID:10244 http://www.chembase.cn/molecule-10244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-5-methanesulfonylaniline
IUPAC Traditional name
2-fluoro-5-methanesulfonylaniline
Synonyms
2-Fluoro-5-(methylsulfonyl)aniline
2-Fluoro-5-(methylsulphonyl)aniline
CAS Number
387358-51-2
395090-68-3
MDL Number
MFCD01941314
PubChem SID
160973551
PubChem CID
2774637

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774637 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.294645  H Acceptors
H Donor LogD (pH = 5.5) 0.12732506 
LogD (pH = 7.4) 0.12733027  Log P 0.12733035 
Molar Refractivity 44.9784 cm3 Polarizability 17.21605 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69 - 71°C expand Show data source
70-72°C expand Show data source
Hydrophobicity(logP)
0.173 expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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