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439937-65-2 molecular structure
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triphenyl(3-sulfopropyl)phosphanium 4-methylbenzene-1-sulfonate

ChemBase ID: 157666
Molecular Formular: C28H29O6PS2
Molecular Mass: 556.630021
Monoisotopic Mass: 556.11431728
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].c1ccc(cc1)[P+](CCCS(=O)(=O)O)(c1ccccc1)c1ccccc1
Canonical SMILES:
OS(=O)(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)[O-]
InChI:
InChI=1S/C21H21O3PS.C7H8O3S/c22-26(23,24)18-10-17-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,11-16H,10,17-18H2;2-5H,1H3,(H,8,9,10)
InChIKey:
AOKLGVCURZKCAC-UHFFFAOYSA-N

Cite this record

CBID:157666 http://www.chembase.cn/molecule-157666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
triphenyl(3-sulfopropyl)phosphanium 4-methylbenzene-1-sulfonate
IUPAC Traditional name
triphenyl(3-sulfopropyl)phosphanium tosylate
Synonyms
Triphenyl(3-sulfopropyl)phosphonium p-toluenesulfonate
3-(Triphenylphosphonio)propane-1-sulfonic acid tosylate
三苯基(3-磺丙基)膦对甲苯磺酸盐
3-(三苯基磷)丙烷-1-甲苯磺酰基
CAS Number
439937-65-2
MDL Number
MFCD07784442
PubChem SID
162251803
24846056
PubChem CID
11272910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
07349 external link Add to cart Please log in.
Data Source Data ID
PubChem 11272910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.055157  H Acceptors
H Donor LogD (pH = 5.5) 1.3316712 
LogD (pH = 7.4) 1.331643  Log P 3.7080414 
Molar Refractivity 106.7729 cm3 Polarizability 42.60438 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 3 expand Show data source
Purity
≥98.0% expand Show data source
Impurities
≤200 mg/kg halogene (as chloride) expand Show data source
≤3% water expand Show data source
Empirical Formula (Hill Notation)
C28H29O6PS2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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