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115787-91-2 molecular structure
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trisodium 7-ethoxypyrene-1,3,5-trisulfonate

ChemBase ID: 158502
Molecular Formular: C18H11Na3O10S3
Molecular Mass: 552.43825
Monoisotopic Mass: 551.9207424
SMILES and InChIs

SMILES:
CCOc1cc2ccc3c(cc(c4c3c2c(c1)c(c4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Canonical SMILES:
CCOc1cc2ccc3c4c2c(c1)c(cc4c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C18H14O10S3.3Na/c1-2-28-10-5-9-3-4-11-15(30(22,23)24)8-16(31(25,26)27)13-7-14(29(19,20)21)12(6-10)17(9)18(11)13;;;/h3-8H,2H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3
InChIKey:
ZUXKDQCBANLXOD-UHFFFAOYSA-K

Cite this record

CBID:158502 http://www.chembase.cn/molecule-158502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 7-ethoxypyrene-1,3,5-trisulfonate
IUPAC Traditional name
trisodium 7-ethoxypyrene-1,3,5-trisulfonate
Synonyms
PTS2
Trisodium 8-ethoxypyrene-1,3,6-trisulfonate
8-Ethoxypyrene-1,3,6-trisulfonic acid trisodium salt
CAS Number
115787-91-2
MDL Number
MFCD01862639
PubChem SID
24869838
162252638
PubChem CID
16213033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
46126 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.80553  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.1034045 
LogD (pH = 7.4) -5.103412  Log P 2.0257843 
Molar Refractivity 106.4368 cm3 Polarizability 47.282528 Å3
Polar Surface Area 180.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
259-268 °C (dec.)(lit.) expand Show data source
Fluorescence
λex 404 nm; λem 434 nm in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
Purity
≥98.0% (TLC) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C18H11Na3O10S3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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