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Home > Fluorides > 128887-36-5
128887-36-5 | 2,4(1H,3H)-Pyrimidinedione, 1-[(4-butoxy-3-nitrophenyl)sulfonyl]-5-fluoro-
CAS No: 128887-36-5 Catalog No: AG000YGJ MDL No:
Product Description
Catalog Number:
AG000YGJ
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 1-[(4-butoxy-3-nitrophenyl)sulfonyl]-5-fluoro-
CAS Number:
128887-36-5
Molecular Formula:
C14H14FN3O7S
Molecular Weight:
387.3403
IUPAC Name:
1-(4-butoxy-3-nitrophenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
InChI:
InChI=1S/C14H14FN3O7S/c1-2-3-6-25-12-5-4-9(7-11(12)18(21)22)26(23,24)17-8-10(15)13(19)16-14(17)20/h4-5,7-8H,2-3,6H2,1H3,(H,16,19,20)
InChI Key:
JMPKRMCNGKAGBJ-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1[N+](=O)[O-])S(=O)(=O)n1cc(F)c(=O)[nH]c1=O
Properties
Complexity:
713
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.054g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
387.338g/mol
Monoisotopic Mass:
387.054g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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