barium(2+); carboxylatosulfanylmethanoate; 2-heptylphenol

Systemtic Name: barium(2+); carboxylatosulfanylmethanoate; 2-heptylphenol Openeye Name: barium(2+); carboxylatosulfanylformate; 2-heptylphenol CAS Name: barium(2+); (carboxylatothio)formate; 2-heptylphenol IUPAC Name: barium(2+); carboxylatosulfanylformate; 2-heptylphenol Traditional Name: barium(2+); (carboxylatothio)formate; 2-heptylphenol Formula: C17H20BaO9S2-2 MolecularWeight: 569.7923

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC=CC=C1O.C(=O)([O-])SC(=O)[O-].C(=O)([O-])SC(=O)[O-].[Ba+2]

Isomeric SMILES

CCCCCCCC1=CC=CC=C1O.C(=O)([O-])SC(=O)[O-].C(=O)([O-])SC(=O)[O-].[Ba+2]

InChI

InChI=1S/C13H20O.2C2H2O4S.Ba/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14;2*3-1(4)7-2(5)6;/h7-8,10-11,14H,2-6,9H2,1H3;2*(H,3,4)(H,5,6);/q;;;+2/p-4