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51023-76-8 molecular structure
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disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate

ChemBase ID: 136811
Molecular Formular: C17H12N2Na2O7S3
Molecular Mass: 498.46092
Monoisotopic Mass: 497.9602023
SMILES and InChIs

SMILES:
CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])N=C=S.[Na+].[Na+]
Canonical SMILES:
S=C=Nc1ccc(c(c1)S(=O)(=O)[O-])/C=C/c1ccc(cc1S(=O)(=O)[O-])NC(=O)C.[Na+].[Na+]
InChI:
InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey:
NPAWAMRXPHRVQY-UHFFFAOYSA-L

Cite this record

CBID:136811 http://www.chembase.cn/molecule-136811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzene-1-sulfonate
IUPAC Traditional name
disodium 5-acetamido-2-[2-(4-isothiocyanato-2-sulfonatophenyl)ethenyl]benzenesulfonate
Synonyms
SITS
Disodium 4-acetamido-4′-isothiocyanato-stilben-2,2′-disulfonate
4-Acetamido-4′-isothiocyanato-2,2′-stilbenedisulfonic acid disodium salt hydrate
二钠4-乙酰氨基-4′-异硫氰酸芪-2,2′-二磺酸
4-乙酰氨基-4′-异硫氰酸芪-2,2′-磺酸二钠盐 二钠盐 水合物
CAS Number
51023-76-8
EC Number
256-919-4
MDL Number
MFCD00007485
Beilstein Number
9177451
PubChem SID
24890434
162231079
PubChem CID
5702774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.9663773  H Acceptors
H Donor LogD (pH = 5.5) -1.8179762 
LogD (pH = 7.4) -1.8183569  Log P 0.7800112 
Molar Refractivity 112.4403 cm3 Polarizability 43.16943 Å3
Polar Surface Area 155.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥80% expand Show data source
≥90% (HPLC) expand Show data source
80% expand Show data source
Grade
for fluorescence expand Show data source
technical grade expand Show data source
Empirical Formula (Hill Notation)
C17H12N2Na2O7S3 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0554 external link
Other Notes
Predominantly trans-isomer
Application
Fluorescent marker for membranes; inhibits anion permeability of membranes. Also inactivates Na,K-ATPase, by covalent modification of a specific Lys residue.1
Sigma Aldrich - 00309 external link
Other Notes
Non-penetrating fluorescent marker of membranes 1; Fluorochrome in immunofluorescence 2; Specific inhibitor of anion permeability in membranes 3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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