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115787-85-4 molecular structure
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trisodium 8-(dodecanoyloxy)pyrene-1,3,6-trisulfonate

ChemBase ID: 156792
Molecular Formular: C28H29Na3O11S3
Molecular Mass: 706.68757
Monoisotopic Mass: 706.05650759
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)Oc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Canonical SMILES:
CCCCCCCCCCCC(=O)Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C28H32O11S3.3Na/c1-2-3-4-5-6-7-8-9-10-11-26(29)39-22-16-23(40(30,31)32)19-14-15-21-25(42(36,37)38)17-24(41(33,34)35)20-13-12-18(22)27(19)28(20)21;;;/h12-17H,2-11H2,1H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3
InChIKey:
NVXUITXLZMPDSZ-UHFFFAOYSA-K

Cite this record

CBID:156792 http://www.chembase.cn/molecule-156792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 8-(dodecanoyloxy)pyrene-1,3,6-trisulfonate
IUPAC Traditional name
trisodium 8-(dodecanoyloxy)pyrene-1,3,6-trisulfonate
Synonyms
Trisodium 8-dodecanoyloxypyrene-1,3,6-trisulfonate
8-Dodecanoyloxypyrene-1,3,6-trisulfonic acid trisodium salt
CAS Number
115787-85-4
MDL Number
MFCD00674520
PubChem SID
24867339
162250929
PubChem CID
14099325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44122 external link Add to cart Please log in.
Data Source Data ID
PubChem 14099325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.822162  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.9936271 
LogD (pH = 7.4) -0.99363387  Log P 6.1355624 
Molar Refractivity 152.3933 cm3 Polarizability 65.733406 Å3
Polar Surface Area 197.9 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Melting Point
≥250 °C (dec.)(lit.) expand Show data source
Fluorescence
λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0 (lipase) 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 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
2-8°C expand Show data source
Purity
≥95% (HPCE) expand Show data source
Grade
for fluorescence expand Show data source
Empirical Formula (Hill Notation)
C28H29Na3O11S3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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