sodium; 2-methylidenehexanoic acid; 2-methylidene-5-oxidanyl-pentanoic acid; (E)-2-phenylethenesulfonate

Systemtic Name: sodium; 2-methylidenehexanoic acid; 2-methylidene-5-oxidanyl-pentanoic acid; (E)-2-phenylethenesulfonate Openeye Name: sodium; 5-hydroxy-2-methylene-pentanoic acid; 2-methylenehexanoic acid; (E)-2-phenylethenesulfonate CAS Name: sodium; 5-hydroxy-2-methylenepentanoic acid; 2-methylenehexanoic acid; (E)-2-phenylethenesulfonate IUPAC Name: sodium; 5-hydroxy-2-methylidenepentanoic acid; 2-methylidenehexanoic acid; (E)-2-phenylethenesulfonate Traditional Name: sodium; 2-butylacrylic acid; 2-(3-hydroxypropyl)acrylic acid; (E)-2-phenylethenesulfonate Formula: C21H29NaO8S MolecularWeight: 464.50493

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=C)C(=O)O.C=C(CCCO)C(=O)O.C1=CC=C(C=C1)C=CS(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCC(=C)C(=O)O.C=C(CCCO)C(=O)O.C1=CC=C(C=C1)/C=C/S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C8H8O3S.C7H12O2.C6H10O3.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-4-5-6(2)7(8)9;1-5(6(8)9)3-2-4-7;/h1-7H,(H,9,10,11);2-5H2,1H3,(H,8,9);7H,1-4H2,(H,8,9);/q;;;+1/p-1/b7-6+;;;