Home > Compound List > Compound details
212333-72-7 molecular structure
click picture or here to close

hexafluoro-λ5-phosphanuide 2-{[bis(dimethylamino)methylidene]-λ4-sulfanyliumyl}pyridin-1-ium-1-olate

ChemBase ID: 152071
Molecular Formular: C10H16F6N3OPS
Molecular Mass: 371.2827202
Monoisotopic Mass: 371.0655891
SMILES and InChIs

SMILES:
CN(C)C(=[S+]c1cccc[n+]1[O-])N(C)C.F[P-](F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CN(C(=[S+]c1cccc[n+]1[O-])N(C)C)C
InChI:
InChI=1S/C10H16N3OS.F6P/c1-11(2)10(12(3)4)15-9-7-5-6-8-13(9)14;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
InChIKey:
UCOGEMMJHLHOAW-UHFFFAOYSA-N

Cite this record

CBID:152071 http://www.chembase.cn/molecule-152071.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexafluoro-λ5-phosphanuide 2-{[bis(dimethylamino)methylidene]-λ4-sulfanyliumyl}pyridin-1-ium-1-olate
IUPAC Traditional name
2-{[bis(dimethylamino)methylidene]-λ4-sulfanyliumyl}pyridin-1-ium-1-olate hexafluorophosphate
Synonyms
N,N,N′,N′-Tetramethyl-S-(1-oxido-2-pyridyl)thiuronium hexafluorophosphate
S-(2-Pyridyl)-N,N,N′,N′-tetramethylthiuronium N-oxide hexafluorophosphate
S-(1-Oxido-2-pyridyl)-N,N,N′,N′-tetramethylthiuronium hexafluorophosphate
N,N,N′,N′-四甲基-S-(1-氧代-2-吡啶基)硫脲六氟磷酸盐
S-(2-吡啶基)-N,N,N′,N′-四甲基硫脲 N-氧化物六氟磷酸盐
S-(1-氧代-2-吡啶基)-N,N,N′,N′-四甲基硫脲六氟磷酸盐
CAS Number
212333-72-7
MDL Number
MFCD05865266
PubChem SID
24890030
162246216
PubChem CID
10571248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
94624 external link Add to cart Please log in.
Data Source Data ID
PubChem 10571248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5612522  LogD (pH = 7.4) -1.5612522 
Log P -1.5612522  Molar Refractivity 63.271 cm3
Polarizability 24.316557 Å3 Polar Surface Area 31.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-125 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (NMR) expand Show data source
Empirical Formula (Hill Notation)
C10H16F6N3OPS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 94624 external link
Other Notes
Very reactive peptide coupling reagent7,5
Packaging
5, 25 g in glass bottle
Application
Reagent for: Synthesis of inhibitors for PAD1, 3, and 41 Synthesis of enantiomerically pure vinylcyclopropylboronic esters2 Synthesis of enantiomerically pure cyclopropane building blocks3 Camphor-derived chiral auxiliary for hydroxyalkyl radicals4 Solution and solid-phase coupling5 Conversion of carboxylic acids to Weinreb amides and N-methoxy or N-benzoxy amides6

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle