3-[4-(3-oxidanyl-5-pyridin-3-yl-pentan-2-yl)oxyphenyl]thiophene-2-sulfonic acid

Systemtic Name: 3-[4-(3-oxidanyl-5-pyridin-3-yl-pentan-2-yl)oxyphenyl]thiophene-2-sulfonic acid Openeye Name: 3-[4-[2-hydroxy-1-methyl-4-(3-pyridyl)butoxy]phenyl]thiophene-2-sulfonic acid CAS Name: 3-[4-[3-hydroxy-5-(3-pyridinyl)pentan-2-yl]oxyphenyl]-2-thiophenesulfonic acid IUPAC Name: 3-[4-(3-hydroxy-5-pyridin-3-ylpentan-2-yl)oxyphenyl]thiophene-2-sulfonic acid Traditional Name: 3-[4-[2-hydroxy-1-methyl-4-(3-pyridyl)butoxy]phenyl]thiophene-2-sulfonic acid Formula: C20H21NO5S2 MolecularWeight: 419.51444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(CCC1=CN=CC=C1)O)OC2=CC=C(C=C2)C3=C(SC=C3)S(=O)(=O)O

Isomeric SMILES

CC(C(CCC1=CN=CC=C1)O)OC2=CC=C(C=C2)C3=C(SC=C3)S(=O)(=O)O

InChI

InChI=1S/C20H21NO5S2/c1-14(19(22)9-4-15-3-2-11-21-13-15)26-17-7-5-16(6-8-17)18-10-12-27-20(18)28(23,24)25/h2-3,5-8,10-14,19,22H,4,9H2,1H3,(H,23,24,25)