sodium; 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one; 1,4-dioctoxy-1,4-bis(oxidanylidene)butane-2-sulfonate

Systemtic Name: sodium; 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one; 1,4-dioctoxy-1,4-bis(oxidanylidene)butane-2-sulfonate Openeye Name: sodium; 3,3-bis(4-hydroxyphenyl)isobenzofuran-1-one; 1,4-dioctoxy-1,4-dioxo-butane-2-sulfonate CAS Name: sodium; 3,3-bis(4-hydroxyphenyl)-1-isobenzofuranone; 1,4-dioctoxy-1,4-dioxo-2-butanesulfonate IUPAC Name: sodium; 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one; 1,4-dioctoxy-1,4-dioxobutane-2-sulfonate Traditional Name: sodium; 1,4-diketo-1,4-dioctoxy-butane-2-sulfonate; phenolphthalein Formula: C40H51NaO11S MolecularWeight: 762.88111

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O.[Na+]

Isomeric SMILES

CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O.[Na+]

InChI

InChI=1S/C20H38O7S.C20H14O4.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20;/h18H,3-17H2,1-2H3,(H,23,24,25);1-12,21-22H;/q;;+1/p-1