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73118-37-3 molecular structure
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3-nitro-1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-1,2,4-triazole

ChemBase ID: 137233
Molecular Formular: C17H24N4O4S
Molecular Mass: 380.46186
Monoisotopic Mass: 380.15182627
SMILES and InChIs

SMILES:
CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C(C)C
Canonical SMILES:
CC(c1cc(cc(c1S(=O)(=O)n1cnc(n1)[N+](=O)[O-])C(C)C)C(C)C)C
InChI:
InChI=1S/C17H24N4O4S/c1-10(2)13-7-14(11(3)4)16(15(8-13)12(5)6)26(24,25)20-9-18-17(19-20)21(22)23/h7-12H,1-6H3
InChIKey:
XJBNCASBZVSLGO-UHFFFAOYSA-N

Cite this record

CBID:137233 http://www.chembase.cn/molecule-137233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-nitro-1-[2,4,6-tris(propan-2-yl)benzenesulfonyl]-1H-1,2,4-triazole
IUPAC Traditional name
3-nitro-1-(2,4,6-triisopropylbenzenesulfonyl)-1,2,4-triazole
Synonyms
TPSNI
1-(2,4,6-Triisopropylbenzenesulfonyl)-3-nitro-1H-1,2,4-triazole
1-(2,4,6-三异丙基苯磺酰基)-3-硝基-1H-1,2,4-三唑
CAS Number
73118-37-3
MDL Number
MFCD00009755
Beilstein Number
585765
PubChem SID
24889602
162231498
PubChem CID
624916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 624916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.874082  LogD (pH = 7.4) 4.874082 
Log P 4.874082  Molar Refractivity 101.7829 cm3
Polarizability 38.27524 Å3 Polar Surface Area 110.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~130 °C expand Show data source
128-130 °C(lit.) 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
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% expand Show data source
Empirical Formula (Hill Notation)
C17H24N4O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 92079 external link
Other Notes
Efficient condensing agent in the triesters synthesis of oligonucleotides1,2
Packaging
1 g in glass bottle
Sigma Aldrich - 244198 external link
Application
Coupling reagent for oligonucleotide synthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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