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75689-93-9 | 4-amino-3-ethoxybenzenesulfonic acid
CAS No: 75689-93-9 Catalog No: AG005IUG MDL No:
Product Description
Catalog Number:
AG005IUG
Chemical Name:
4-amino-3-ethoxybenzenesulfonic acid
CAS Number:
75689-93-9
Molecular Formula:
C8H11NO4S
Molecular Weight:
217.2422
IUPAC Name:
4-amino-2-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
InChI:
InChI=1S/C17H17F3N6O2/c1-16(2)8-26(15(28)25-16)14-22-7-11(12(21)24-14)13(27)23-10-5-3-4-9(6-10)17(18,19)20/h3-7H,8H2,1-2H3,(H,23,27)(H,25,28)(H2,21,22,24)
InChI Key:
FUSNOPLQVRUIIM-UHFFFAOYSA-N
SMILES:
CCOc1cc(ccc1N)S(=O)(=O)O
UNII:
8892KM4U61
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
394.137g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
394.358g/mol
Monoisotopic Mass:
394.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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