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21528-48-3 | 3-Thiazolidinepropanesulfonicacid, 2-[3-cyano-3-(dodecylsulfonyl)-2-propen-1-ylidene]-, potassium salt (1:1)
CAS No: 21528-48-3 Catalog No: AG007Q4F MDL No:
Product Description
Catalog Number:
AG007Q4F
Chemical Name:
3-Thiazolidinepropanesulfonicacid, 2-[3-cyano-3-(dodecylsulfonyl)-2-propen-1-ylidene]-, potassium salt (1:1)
CAS Number:
21528-48-3
Molecular Formula:
C22H37KN2O5S3
Molecular Weight:
544.8329
IUPAC Name:
potassium;3-[2-(3-cyano-3-dodecylsulfonylprop-2-enylidene)-1,3-thiazolidin-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C22H38N2O5S3.K/c1-2-3-4-5-6-7-8-9-10-11-18-31(25,26)21(20-23)13-14-22-24(16-17-30-22)15-12-19-32(27,28)29;/h13-14H,2-12,15-19H2,1H3,(H,27,28,29);/q;+1/p-1
InChI Key:
YUYVCWZSARQJFF-UHFFFAOYSA-M
SMILES:
CCCCCCCCCCCCS(=O)(=O)C(=CC=C1SCCN1CCCS(=O)(=O)[O-])C#N.[K+]
EC Number:
244-424-6
Properties
Complexity:
866
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
544.15g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
544.825g/mol
Monoisotopic Mass:
544.15g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
160A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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