1-[bis(1-propanoyloxypropoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid

Systemtic Name: 1-[bis(1-propanoyloxypropoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid Openeye Name: 1-[bis(1-propanoyloxypropoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid CAS Name: 1-[bis[1-(1-oxopropoxy)propoxy]phosphoryl]-4-(3-phenoxyphenyl)-1-butanesulfonic acid IUPAC Name: 1-[bis(1-propanoyloxypropoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid Traditional Name: 1-[bis(1-propionyloxypropoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic acid Formula: C28H39O11PS MolecularWeight: 614.641421

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Descriptors Computed from Structure

Canonical SMILES:

CCC(OC(=O)CC)OP(=O)(C(CCCC1=CC(=CC=C1)OC2=CC=CC=C2)S(=O)(=O)O)OC(CC)OC(=O)CC

Isomeric SMILES

CCC(OC(=O)CC)OP(=O)(C(CCCC1=CC(=CC=C1)OC2=CC=CC=C2)S(=O)(=O)O)OC(CC)OC(=O)CC

InChI

InChI=1S/C28H39O11PS/c1-5-24(29)36-26(7-3)38-40(31,39-27(8-4)37-25(30)6-2)28(41(32,33)34)19-13-15-21-14-12-18-23(20-21)35-22-16-10-9-11-17-22/h9-12,14,16-18,20,26-28H,5-8,13,15,19H2,1-4H3,(H,32,33,34)