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116390-88-6 | Butanamide, N-[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-3-oxo-
CAS No: 116390-88-6 Catalog No: AG000CDS MDL No:
Product Description
Catalog Number:
AG000CDS
Chemical Name:
Butanamide, N-[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]-3-oxo-
CAS Number:
116390-88-6
Molecular Formula:
C14H19NO10S2
Molecular Weight:
425.4314
IUPAC Name:
2-[2,5-dimethoxy-4-(3-oxobutanoylamino)phenyl]sulfonylethyl hydrogen sulfate
InChI:
InChI=1S/C14H19NO10S2/c1-9(16)6-14(17)15-10-7-12(24-3)13(8-11(10)23-2)26(18,19)5-4-25-27(20,21)22/h7-8H,4-6H2,1-3H3,(H,15,17)(H,20,21,22)
InChI Key:
DWWMPNFSTUDDSG-UHFFFAOYSA-N
SMILES:
COc1cc(NC(=O)CC(=O)C)c(cc1S(=O)(=O)CCOS(=O)(=O)O)OC
Properties
Complexity:
722
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.045g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
425.423g/mol
Monoisotopic Mass:
425.045g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
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