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424818-25-7 molecular structure
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N-tert-butyl-3-nitrobenzene-1-sulfonamide

ChemBase ID: 300026
Molecular Formular: C10H14N2O4S
Molecular Mass: 258.29416
Monoisotopic Mass: 258.06742794
SMILES and InChIs

SMILES:
CC(C)(C)NS(=O)(=O)c1cccc(c1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1)S(=O)(=O)NC(C)(C)C
InChI:
InChI=1S/C10H14N2O4S/c1-10(2,3)11-17(15,16)9-6-4-5-8(7-9)12(13)14/h4-7,11H,1-3H3
InChIKey:
UHFXZEXYBBMXBY-UHFFFAOYSA-N

Cite this record

CBID:300026 http://www.chembase.cn/molecule-300026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-tert-butyl-3-nitrobenzene-1-sulfonamide
IUPAC Traditional name
N-tert-butyl-3-nitrobenzenesulfonamide
Synonyms
N-tert-Butyl-3-nitrobenzenesulfonamide
CAS Number
424818-25-7
MDL Number
MFCD01985492

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar H58295 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.624191  H Acceptors
H Donor LogD (pH = 5.5) 1.7968676 
LogD (pH = 7.4) 1.7946079  Log P 1.7968965 
Molar Refractivity 64.2429 cm3 Polarizability 24.913706 Å3
Polar Surface Area 91.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
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-P501 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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