Free Chemical Databases
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[Synonyms]
NSC126884
[Structure]
[ Properties Computed from Structure]
Molecular Weight 332.3727 [g/mol] Molecular Formula C13H20N2O6S XLogP -1.6 H-Bond Donor 6 H-Bond Acceptor 8 Rotatable Bond Count 8 Exact Mass 332.104207 MonoIsotopic Mass 332.104207 Topological Polar Surface Area 143 Heavy Atom Count 22 Formal Charge 0 Complexity 376 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 5 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 4-methyl-N-(2,3,4,5,6-pentahydroxyhexylideneamino)benzenesulfinamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)NN=CC(C(C(C(CO)O)O)O)O
InChI: InChI=1/C13H20N2O6S/c1-8-2-4-9(5-3-8)22(21)15-14-6-10(17)12(19)13(20)11
(18)7-16/h2-6,10-13,15-20H,7H2,1H3
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