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159950-96-6 | 1,2-Benziodoxol-3(1H)-one, 1-[[(4-methylphenyl)sulfonyl]oxy]-
CAS No: 159950-96-6 Catalog No: AG001RJM MDL No:
Product Description
Catalog Number:
AG001RJM
Chemical Name:
1,2-Benziodoxol-3(1H)-one, 1-[[(4-methylphenyl)sulfonyl]oxy]-
CAS Number:
159950-96-6
Molecular Formula:
C14H11IO5S
Molecular Weight:
418.2036
IUPAC Name:
(3-oxo-1λ3,2-benziodoxol-1-yl) 4-methylbenzenesulfonate
InChI:
InChI=1S/C14H11IO5S/c1-10-6-8-11(9-7-10)21(17,18)20-15-13-5-3-2-4-12(13)14(16)19-15/h2-9H,1H3
InChI Key:
UARYLZXFSPDNRZ-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O[I]1OC(=O)c2c1cccc2
Properties
Complexity:
492
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.937g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
418.201g/mol
Monoisotopic Mass:
417.937g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
78A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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