(E)-4-(4-naphthalen-2-ylsulfonylbutoxy)-4-oxidanylidene-but-2-enoic acid; 2-phenylethanamine; hydrate

Systemtic Name: (E)-4-(4-naphthalen-2-ylsulfonylbutoxy)-4-oxidanylidene-but-2-enoic acid; 2-phenylethanamine; hydrate Openeye Name: (E)-4-[4-(2-naphthylsulfonyl)butoxy]-4-oxo-but-2-enoic acid; 2-phenylethanamine; hydrate CAS Name: (E)-4-[4-(2-naphthalenylsulfonyl)butoxy]-4-oxo-2-butenoic acid; 2-phenylethanamine; hydrate IUPAC Name: (E)-4-(4-naphthalen-2-ylsulfonylbutoxy)-4-oxobut-2-enoic acid; 2-phenylethanamine; hydrate Traditional Name: (E)-4-keto-4-[4-(2-naphthylsulfonyl)butoxy]but-2-enoic acid; phenethylamine; hydrate Formula: C26H31NO7S MolecularWeight: 501.59184

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)CCCCOC(=O)C=CC(=O)O.O

Isomeric SMILES

C1=CC=C(C=C1)CCN.C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)CCCCOC(=O)/C=C/C(=O)O.O

InChI

InChI=1S/C18H18O6S.C8H11N.H2O/c19-17(20)9-10-18(21)24-11-3-4-12-25(22,23)16-8-7-14-5-1-2-6-15(14)13-16;9-7-6-8-4-2-1-3-5-8;/h1-2,5-10,13H,3-4,11-12H2,(H,19,20);1-5H,6-7,9H2;1H2/b10-9+;;