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1193111-37-3 | Butanoic acid, 4-[(5-nitro-2-pyridinyl)dithio]-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester
CAS No: 1193111-37-3 Catalog No: AG000IKF MDL No:
Product Description
Catalog Number:
AG000IKF
Chemical Name:
Butanoic acid, 4-[(5-nitro-2-pyridinyl)dithio]-2-sulfo-, 1-(2,5-dioxo-1-pyrrolidinyl) ester
CAS Number:
1193111-37-3
Molecular Formula:
C13H13N3O9S3
Molecular Weight:
451.4520
IUPAC Name:
1-(2,5-dioxopyrrolidin-1-yl)oxy-4-[(5-nitropyridin-2-yl)disulfanyl]-1-oxobutane-2-sulfonic acid
InChI:
InChI=1S/C13H13N3O9S3/c17-11-3-4-12(18)15(11)25-13(19)9(28(22,23)24)5-6-26-27-10-2-1-8(7-14-10)16(20)21/h1-2,7,9H,3-6H2,(H,22,23,24)
InChI Key:
LWDVHPVQKVSTGZ-UHFFFAOYSA-N
SMILES:
O=C(C(S(=O)(=O)O)CCSSc1ccc(cn1)[N+](=O)[O-])ON1C(=O)CCC1=O
Properties
Complexity:
718
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.981g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
451.439g/mol
Monoisotopic Mass:
450.981g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
236A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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