sodium; 3,5-bis(methoxycarbonyl)benzenesulfonate; 2-(2-hydroxyethyloxy)ethanol; 3-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]benzoic acid

Systemtic Name: sodium; 3,5-bis(methoxycarbonyl)benzenesulfonate; 2-(2-hydroxyethyloxy)ethanol; 3-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]benzoic acid Openeye Name: sodium; 3,5-bis(methoxycarbonyl)benzenesulfonate; 2-(2-hydroxyethoxy)ethanol; 3-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]benzoic acid CAS Name: sodium; 3,5-bis(methoxycarbonyl)benzenesulfonate; 2-(2-hydroxyethoxy)ethanol; 3-[[4-(hydroxymethyl)cyclohexyl]methoxy-oxomethyl]benzoic acid IUPAC Name: sodium; 3,5-bis(methoxycarbonyl)benzenesulfonate; 2-(2-hydroxyethoxy)ethanol; 3-[[4-(hydroxymethyl)cyclohexyl]methoxycarbonyl]benzoic acid Traditional Name: sodium; 3,5-dicarbomethoxybesylate; 2-(2-hydroxyethoxy)ethanol; 3-[(4-methylolcyclohexyl)methoxycarbonyl]benzoic acid Formula: C30H39NaO15S MolecularWeight: 694.67643

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.C1CC(CCC1CO)COC(=O)C2=CC=CC(=C2)C(=O)O.C(COCCO)O.[Na+]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.C1CC(CCC1CO)COC(=O)C2=CC=CC(=C2)C(=O)O.C(COCCO)O.[Na+]

InChI

InChI=1S/C16H20O5.C10H10O7S.C4H10O3.Na/c17-9-11-4-6-12(7-5-11)10-21-16(20)14-3-1-2-13(8-14)15(18)19;1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;5-1-3-7-4-2-6;/h1-3,8,11-12,17H,4-7,9-10H2,(H,18,19);3-5H,1-2H3,(H,13,14,15);5-6H,1-4H2;/q;;;+1/p-1