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Chemical Product CAS:51023-76-8Benzenesulfonic acid,5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt(1:2)

CAS:51023-76-8
Benzenesulfonic acid,5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt(1:2)

  • CAS No:

    51023-76-8
  • Name:

    Benzenesulfonic acid,5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt(1:2)
  • Molecular Formula:

    C17H12N2O7S3
  • Molecular Weight:

    498.46
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Benzenesulfonic acid,5-(acetylamino)-2-[2-(4- ( CASNO:51023-76-8 )

Identification and Related Records
Name:
Benzenesulfonic acid,5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt(1:2)
CAS Registry number:
51023-76-8
Synonyms:
Benzenesulfonicacid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, disodiumsalt (9CI)
Disodium 4-acetamido-4'-isothiocyanatostilbene-2,2'-disulfonate
SITS
4-Acetamido-4′-isothiocyanato-2,2′-stilbenedisulfonic acid disodium salt hydrate
EINECS(EC#):
256-919-4
Molecular Formula:
C17H12N2O7S3
Molecular Weight:
498.46
Inchi:
InChI=1/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/b3-2+;;/rC17H12N2Na2O7S3/c1-11(22)19-15-7-5-13(17(9-15)31(25,26)28-21)3-2-12-4-6-14(18-10-29)8-16(12)30(23,24)27-20/h2-9H,1H3,(H,19,22)/b3-2+
Canonical SMILES:
CC(=O)NC1=CC(=C(C=C1)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O
Isomers smiles:
CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O
Chemical and Physical Properties
Appearance:
Light Yellow Solid
Density:
1.52g/cm3
Melting Point:
>300°C (dec.)
Boiling Point:
°Cat760mmHg
Flash Point:
°C
Stability:
Temperature sensitive - recommended storage at -20oC
Storage temp:
2-8°C
Computed Properties:
Molecular Weight:454.49726 [g/mol]
Molecular Formula:C17H14N2O7S3
XLogP3-AA:2.3
H-Bond Donor:3
H-Bond Acceptor:9
Rotatable Bond Count:6
Tautomer Count:5
Exact Mass:453.996313
MonoIsotopic Mass:453.996313
Topological Polar Surface Area:199
Heavy Atom Count:29
Formal Charge:0
Complexity:883
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:9
Feature 3D Donor Count:1
Feature 3D Anion Count:2
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:38
Safety and Handling
Hazard Codes:
Xn
Risk Statements:
R22
Safety Statements:
22-26-36/37
Use and Manufacturing
Usage:
A fluorescent label for the specific and reversible labelling of the outer components of the plasma membrane. The reagent reacts with a fixed number of sites on the surface of cells concerned with anion permeation; does not pass through the osmotic barrie
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