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72814-84-7 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-6-isothiocyanato-
CAS No: 72814-84-7 Catalog No: AG0061JS MDL No:
Product Description
Catalog Number:
AG0061JS
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,3',6'-dihydroxy-2',4',5',7'-tetraiodo-6-isothiocyanato-
CAS Number:
72814-84-7
Molecular Formula:
C21H7I4NO5S
Molecular Weight:
892.9669
IUPAC Name:
3',6'-dihydroxy-2',4',5',7'-tetraiodo-5-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C21H7I4NO5S/c22-12-4-10-18(14(24)16(12)27)30-19-11(5-13(23)17(28)15(19)25)21(10)9-3-7(26-6-32)1-2-8(9)20(29)31-21/h1-5,27-28H
InChI Key:
KGIPESQZUJURRP-UHFFFAOYSA-N
SMILES:
S=C=Nc1ccc2c(c1)C1(OC2=O)c2cc(I)c(c(c2Oc2c1cc(I)c(c2I)O)I)O
Properties
Complexity:
796
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
892.622g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
892.967g/mol
Monoisotopic Mass:
892.622g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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