4-methylbenzenesulfonate; [(1S,2R)-1-oxidanyl-3-oxidanylidene-1-phenyl-3-tetradecoxy-propan-2-yl]azanium

Systemtic Name: 4-methylbenzenesulfonate; [(1S,2R)-1-oxidanyl-3-oxidanylidene-1-phenyl-3-tetradecoxy-propan-2-yl]azanium Openeye Name: [(1R)-1-[(S)-hydroxy(phenyl)methyl]-2-oxo-2-tetradecoxy-ethyl]ammonium; 4-methylbenzenesulfonate CAS Name: [(1S,2R)-1-hydroxy-3-oxo-1-phenyl-3-tetradecoxypropan-2-yl]ammonium; 4-methylbenzenesulfonate IUPAC Name: [(1S,2R)-1-hydroxy-3-oxo-1-phenyl-3-tetradecoxypropan-2-yl]azanium; 4-methylbenzenesulfonate Traditional Name: [(1R)-1-[(S)-hydroxy(phenyl)methyl]-2-keto-2-myristyloxy-ethyl]ammonium tosylate Formula: C30H47NO6S MolecularWeight: 549.76228

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCOC(=O)C(C(C1=CC=CC=C1)O)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](C1=CC=CC=C1)O)[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C23H39NO3.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-27-23(26)21(24)22(25)20-17-14-13-15-18-20;1-6-2-4-7(5-3-6)11(8,9)10/h13-15,17-18,21-22,25H,2-12,16,19,24H2,1H3;2-5H,1H3,(H,8,9,10)/t21-,22+;/m1./s1