Free Chemical Databases
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[Synonyms]
NSC165890
N,O-p-toluenesulfonyl-l-hydroxyproline
[Structure]
[ Properties Computed from Structure]
Molecular Weight 439.50254 [g/mol] Molecular Formula C19H21NO7S2 XLogP 2.5 H-Bond Donor 1 H-Bond Acceptor 8 Rotatable Bond Count 6 Exact Mass 439.075943 MonoIsotopic Mass 439.075943 Topological Polar Surface Area 118 Heavy Atom Count 29 Formal Charge 0 Complexity 783 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 2 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-
carboxylic acid
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)O)OS(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1/C19H21NO7S2/c1-13-3-7-16(8-4-13)28(23,
24)20-12-15(11-18(20)19(21)22)27-29(25,26)17-9-5-14(2)6-10-17/h3-10,15,
18H,11-12H2,1-2H3,(H,21,22)/f/h21H
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