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155863-05-1 | Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]-, 1,1,1-trifluoromethanesulfonate (1:1)
CAS No: 155863-05-1 Catalog No: AG001OB3 MDL No:
Product Description
Catalog Number:
AG001OB3
Chemical Name:
Pyridinium, 4-[2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-oxazolyl]-1-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]-, 1,1,1-trifluoromethanesulfonate (1:1)
CAS Number:
155863-05-1
Molecular Formula:
C24H20F3N3O7S
Molecular Weight:
551.4917
IUPAC Name:
1-[2-[4-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyrrole-2,5-dione;trifluoromethanesulfonate
InChI:
InChI=1S/C23H20N3O4.CHF3O3S/c27-21-5-6-22(28)26(21)12-11-25-9-7-16(8-10-25)20-15-24-23(30-20)18-3-4-19-17(14-18)2-1-13-29-19;2-1(3,4)8(5,6)7/h3-10,14-15H,1-2,11-13H2;(H,5,6,7)/q+1;/p-1
InChI Key:
FGUKXLKALCIXHR-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C(F)(F)F.O=C1C=CC(=O)N1CC[n+]1ccc(cc1)c1cnc(o1)c1ccc2c(c1)CCCO2
Properties
Complexity:
802
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
551.097g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
551.493g/mol
Monoisotopic Mass:
551.097g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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