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1628113-16-5 | Butanoic acid, 4-(2-pyridinyldithio)-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester
CAS No: 1628113-16-5 Catalog No: AG001TFE MDL No:
Product Description
Catalog Number:
AG001TFE
Chemical Name:
Butanoic acid, 4-(2-pyridinyldithio)-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester
CAS Number:
1628113-16-5
Molecular Formula:
C13H14N2O7S3
Molecular Weight:
406.4545
IUPAC Name:
2,5-dioxo-1-[4-(pyridin-2-yldisulfanyl)butanoyloxy]pyrrolidine-3-sulfonic acid
InChI:
InChI=1S/C13H14N2O7S3/c16-11-8-9(25(19,20)21)13(18)15(11)22-12(17)5-3-7-23-24-10-4-1-2-6-14-10/h1-2,4,6,9H,3,5,7-8H2,(H,19,20,21)
InChI Key:
QTOCZEQWVKQCHD-UHFFFAOYSA-N
SMILES:
O=C(ON1C(=O)CC(C1=O)S(=O)(=O)O)CCCSSc1ccccn1
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.996g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
406.442g/mol
Monoisotopic Mass:
405.996g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
190A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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