O1-butyl O2-naphthalen-2-ylsulfonyl ethanedioate; 2-phenylethanamine; hydrate

Systemtic Name: O1-butyl O2-naphthalen-2-ylsulfonyl ethanedioate; 2-phenylethanamine; hydrate Openeye Name: O1-butyl O2-(2-naphthylsulfonyl) oxalate; 2-phenylethanamine; hydrate CAS Name: oxalic acid O1-butyl ester O2-(2-naphthalenylsulfonyl) ester; 2-phenylethanamine; hydrate IUPAC Name: 1-O-butyl 2-O-naphthalen-2-ylsulfonyl oxalate; 2-phenylethanamine; hydrate Traditional Name: oxalic acid O1-butyl ester O2-(2-naphthylsulfonyl) ester; phenethylamine; hydrate Formula: C24H29NO7S MolecularWeight: 475.55456

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H16O6S.C8H11N.H2O/c1-2-3-10-21-15(17)16(18)22-23(19,20)14-9-8-12-6-4-5-7-13(12)11-14;9-7-6-8-4-2-1-3-5-8;/h4-9,11H,2-3,10H2,1H3;1-5H,6-7,9H2;1H2