trisodium; 4-chloranyl-2-(phenylmethyl)phenolate; 4-(2-methylbutan-2-yl)phenolate; 2-phenylphenolate

Systemtic Name: trisodium; 4-chloranyl-2-(phenylmethyl)phenolate; 4-(2-methylbutan-2-yl)phenolate; 2-phenylphenolate Openeye Name: trisodium; 2-benzyl-4-chloro-phenolate; 4-(1,1-dimethylpropyl)phenolate; 2-phenylphenolate CAS Name: trisodium; 4-chloro-2-(phenylmethyl)phenolate; 4-(2-methylbutan-2-yl)phenolate; 2-phenylphenolate IUPAC Name: trisodium; 2-benzyl-4-chlorophenolate; 4-(2-methylbutan-2-yl)phenolate; 2-phenylphenolate Traditional Name: trisodium; 4-tert-amylphenolate; 2-benzyl-4-chloro-phenolate; 2-phenylphenolate Formula: C36H34ClNa3O3 MolecularWeight: 619.07567

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)[O-].C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CCC(C)(C)C1=CC=C(C=C1)[O-].C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)[O-].C1=CC=C(C=C1)C2=CC=CC=C2[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C13H11ClO.C12H10O.C11H16O.3Na/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-4-11(2,3)9-5-7-10(12)8-6-9;;;/h1-7,9,15H,8H2;1-9,13H;5-8,12H,4H2,1-3H3;;;/q;;;3*+1/p-3