5-[(2S)-2,3-disulfooxypropoxy]-2-(4-sulfooxybutoxy)benzoic acid

Systemtic Name: 5-[(2S)-2,3-disulfooxypropoxy]-2-(4-sulfooxybutoxy)benzoic acid Openeye Name: 5-[(2S)-2,3-disulfooxypropoxy]-2-(4-sulfooxybutoxy)benzoic acid CAS Name: 5-[(2S)-2,3-disulfooxypropoxy]-2-(4-sulfooxybutoxy)benzoic acid IUPAC Name: 5-[(2S)-2,3-disulfooxypropoxy]-2-(4-sulfooxybutoxy)benzoic acid Traditional Name: 5-[(2S)-2,3-disulfoxypropoxy]-2-(4-sulfoxybutoxy)benzoic acid Formula: C14H20O16S3 MolecularWeight: 540.494

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1OCC(COS(=O)(=O)O)OS(=O)(=O)O)C(=O)O)OCCCCOS(=O)(=O)O

Isomeric SMILES

C1=CC(=C(C=C1OC[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)C(=O)O)OCCCCOS(=O)(=O)O

InChI

InChI=1S/C14H20O16S3/c15-14(16)12-7-10(3-4-13(12)26-5-1-2-6-28-31(17,18)19)27-8-11(30-33(23,24)25)9-29-32(20,21)22/h3-4,7,11H,1-2,5-6,8-9H2,(H,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)/t11-/m0/s1