sodium 3-[[8,9-bis(oxidanyl)-6,11-dioxabicyclo[5.2.2]undecan-10-yl]methylsulfanyl]benzoate

Systemtic Name: sodium 3-[[8,9-bis(oxidanyl)-6,11-dioxabicyclo[5.2.2]undecan-10-yl]methylsulfanyl]benzoate Openeye Name: sodium 3-[(8,9-dihydroxy-6,11-dioxabicyclo[5.2.2]undecan-10-yl)methylsulfanyl]benzoate CAS Name: sodium 3-[(8,9-dihydroxy-6,11-dioxabicyclo[5.2.2]undecan-10-yl)methylthio]benzoate IUPAC Name: sodium 3-[(8,9-dihydroxy-6,11-dioxabicyclo[5.2.2]undecan-10-yl)methylsulfanyl]benzoate Traditional Name: sodium 3-[(8,9-dihydroxy-6,11-dioxabicyclo[5.2.2]undecan-10-yl)methylthio]benzoate Formula: C17H21NaO6S MolecularWeight: 376.39981

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Descriptors Computed from Structure

Canonical SMILES:

C1CCOC2C(C(C(C1)C(O2)CSC3=CC=CC(=C3)C(=O)[O-])O)O.[Na+]

Isomeric SMILES

C1CCOC2C(C(C(C1)C(O2)CSC3=CC=CC(=C3)C(=O)[O-])O)O.[Na+]

InChI

InChI=1S/C17H22O6S.Na/c18-14-12-6-1-2-7-22-17(15(14)19)23-13(12)9-24-11-5-3-4-10(8-11)16(20)21;/h3-5,8,12-15,17-19H,1-2,6-7,9H2,(H,20,21);/q;+1/p-1