sodium; buta-1,3-diene; 2-methylbuta-1,3-diene; (E)-2-phenylethenesulfonate

Systemtic Name: sodium; buta-1,3-diene; 2-methylbuta-1,3-diene; (E)-2-phenylethenesulfonate Openeye Name: sodium; buta-1,3-diene; isoprene; (E)-2-phenylethenesulfonate CAS Name: sodium; buta-1,3-diene; 2-methylbuta-1,3-diene; (E)-2-phenylethenesulfonate IUPAC Name: sodium; buta-1,3-diene; 2-methylbuta-1,3-diene; (E)-2-phenylethenesulfonate Traditional Name: sodium; buta-1,3-diene; isoprene; (E)-2-phenylethenesulfonate Formula: C17H21NaO3S MolecularWeight: 328.40161

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H8O3S.C5H8.C4H6.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-4-5(2)3;1-3-4-2;/h1-7H,(H,9,10,11);4H,1-2H2,3H3;3-4H,1-2H2;/q;;;+1/p-1/b7-6+;;;