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119835-56-2 | Isothiazolium, 4,5-dimethyl-2-phenyl-, perchlorate (1:1)
CAS No: 119835-56-2 Catalog No: AG000PRJ MDL No:
Product Description
Catalog Number:
AG000PRJ
Chemical Name:
Isothiazolium, 4,5-dimethyl-2-phenyl-, perchlorate (1:1)
CAS Number:
119835-56-2
Molecular Formula:
C11H12ClNO4S
Molecular Weight:
289.7353
IUPAC Name:
4,5-dimethyl-2-phenyl-1,2-thiazol-2-ium;perchlorate
InChI:
InChI=1S/C11H12NS.ClHO4/c1-9-8-12(13-10(9)2)11-6-4-3-5-7-11;2-1(3,4)5/h3-8H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
KKXLRGBWDOESDI-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.Cc1s[n+](cc1C)c1ccccc1
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.018g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.73g/mol
Monoisotopic Mass:
289.018g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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