Free Chemical Databases
-
[Synonyms]
NSC80724
[Structure]
[ Properties Computed from Structure]
Molecular Weight 293.3382 [g/mol] Molecular Formula C14H15NO4S H-Bond Donor 2 H-Bond Acceptor 5 Rotatable Bond Count 2 Exact Mass 293.072179 MonoIsotopic Mass 293.072179 Topological Polar Surface Area 97.5 Heavy Atom Count 20 Formal Charge 0 Complexity 314 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: 2-formylbenzenesulfonic acid; 4-methylaniline
Canonical SMILES: CC1=CC=C(C=C1)N.C1=CC=C(C(=C1)C=O)S(=O)(=O)O
InChI: InChI=1/C7H9N.C7H6O4S/c1-6-2-4-7(8)5-3-6;8-5-6-3-1-2-4-7(6)12(9,
10)11/h2-5H,8H2,1H3;1-5H,(H,9,10,11)/f/h;9H
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