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140480-89-3 molecular structure
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3,5-difluorobenzene-1-sulfonamide

ChemBase ID: 1850
Molecular Formular: C6H5F2NO2S
Molecular Mass: 193.1712064
Monoisotopic Mass: 193.00090585
SMILES and InChIs

SMILES:
NS(=O)(=O)c1cc(F)cc(F)c1
Canonical SMILES:
Fc1cc(cc(c1)F)S(=O)(=O)N
InChI:
InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
InChIKey:
MKQPOVUFDWKPNO-UHFFFAOYSA-N

Cite this record

CBID:1850 http://www.chembase.cn/molecule-1850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-difluorobenzene-1-sulfonamide
IUPAC Traditional name
3,5-difluorobenzenesulfonamide
Synonyms
3,5-Difluorobenzenesulphonamide
3,5-Difluorobenzenesulfonamide
3,5-Difluorobenzenesulfonamide
3,5-二氟苯磺胺
3,5-二氟苯磺酰胺
CAS Number
140480-89-3
MDL Number
MFCD02091379
Beilstein Number
5333160
PubChem SID
160965305
24879622
46506239
PubChem CID
446275

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 8.591113  H Acceptors
H Donor LogD (pH = 5.5) 0.8643687 
LogD (pH = 7.4) 0.8407534  Log P 0.86468047 
Molar Refractivity 38.6487 cm3 Polarizability 15.2484865 Å3
Polar Surface Area 60.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.01  LOG S -1.95 
Solubility (Water) 2.18e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-161 °C(lit.) expand Show data source
157-161°C expand Show data source
157-161°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
F2C6H3SO2NH2 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB02087 external link
Drug information: experimental
Sigma Aldrich - 559563 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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