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24906-77-2 molecular structure
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4-difluoromethanesulfonylaniline

ChemBase ID: 96243
Molecular Formular: C7H7F2NO2S
Molecular Mass: 207.1977864
Monoisotopic Mass: 207.01655591
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)N)C(F)F
Canonical SMILES:
FC(S(=O)(=O)c1ccc(cc1)N)F
InChI:
InChI=1S/C7H7F2NO2S/c8-7(9)13(11,12)6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKey:
OHQOPPCSAGDCDO-UHFFFAOYSA-N

Cite this record

CBID:96243 http://www.chembase.cn/molecule-96243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-difluoromethanesulfonylaniline
IUPAC Traditional name
4-difluoromethanesulfonylaniline
Synonyms
4-(Difluoromethyl)sulphonylaniline
4-[(difluoromethyl)sulfonyl]aniline
CAS Number
24906-77-2
MDL Number
MFCD00182675
PubChem SID
162082892
PubChem CID
825467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 825467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5831546  LogD (pH = 7.4) 1.5831892 
Log P 1.5831897  Molar Refractivity 44.5432 cm3
Polarizability 17.103365 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
102 - 104°C expand Show data source
105-106°C expand Show data source
Hydrophobicity(logP)
0.92 expand Show data source
Storage Warning
Harmful 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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