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147353-58-0 | Boronic acid, [3-[[[5-(dimethylamino)-6-iodo-1-naphthalenyl]sulfonyl]amino]phenyl]- (9CI)
CAS No: 147353-58-0 Catalog No: AG001EUH MDL No:
Product Description
Catalog Number:
AG001EUH
Chemical Name:
Boronic acid, [3-[[[5-(dimethylamino)-6-iodo-1-naphthalenyl]sulfonyl]amino]phenyl]- (9CI)
CAS Number:
147353-58-0
Molecular Formula:
C18H18BIN2O4S
Molecular Weight:
496.1270
IUPAC Name:
[3-[[5-(dimethylamino)-6-iodonaphthalen-1-yl]sulfonylamino]phenyl]boronic acid
InChI:
InChI=1S/C18H18BIN2O4S/c1-22(2)18-15-7-4-8-17(14(15)9-10-16(18)20)27(25,26)21-13-6-3-5-12(11-13)19(23)24/h3-11,21,23-24H,1-2H3
InChI Key:
PDFOKGRHNRASDY-UHFFFAOYSA-N
SMILES:
CN(c1c(I)ccc2c1cccc2S(=O)(=O)Nc1cccc(c1)B(O)O)C
Properties
Complexity:
601
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
496.013g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
496.126g/mol
Monoisotopic Mass:
496.013g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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