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129481-31-8 | 1,2-Benzisothiazolium, 4,5,6,7-tetrahydro-2-phenyl-, perchlorate (1:1)
CAS No: 129481-31-8 Catalog No: AG000Z6O MDL No:
Product Description
Catalog Number:
AG000Z6O
Chemical Name:
1,2-Benzisothiazolium, 4,5,6,7-tetrahydro-2-phenyl-, perchlorate (1:1)
CAS Number:
129481-31-8
Molecular Formula:
C13H14ClNO4S
Molecular Weight:
315.7726
IUPAC Name:
2-phenyl-4,5,6,7-tetrahydro-1,2-benzothiazol-2-ium;perchlorate
InChI:
InChI=1S/C13H14NS.ClHO4/c1-2-7-12(8-3-1)14-10-11-6-4-5-9-13(11)15-14;2-1(3,4)5/h1-3,7-8,10H,4-6,9H2;(H,2,3,4,5)/q+1;/p-1
InChI Key:
YFEBOOYTDRTGHL-UHFFFAOYSA-M
SMILES:
c1ccc(cc1)[n+]1cc2c(s1)CCCC2.[O-][Cl](=O)(=O)=O
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.033g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.768g/mol
Monoisotopic Mass:
315.033g/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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