3-azanyl-6-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]-3-propyl-hexane-1-sulfonic acid

Systemtic Name: 3-azanyl-6-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]-3-propyl-hexane-1-sulfonic acid Openeye Name: 3-amino-6-[4-(3-benzyloxyphenyl)sulfanyl-2-chloro-phenyl]-3-propyl-hexane-1-sulfonic acid CAS Name: 3-amino-6-[2-chloro-4-[(3-phenylmethoxyphenyl)thio]phenyl]-3-propyl-1-hexanesulfonic acid IUPAC Name: 3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-propylhexane-1-sulfonic acid Traditional Name: 3-amino-6-[4-[(3-benzoxyphenyl)thio]-2-chloro-phenyl]-3-propyl-hexane-1-sulfonic acid Formula: C28H34ClNO4S2 MolecularWeight: 548.15686

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCCC1=C(C=C(C=C1)SC2=CC=CC(=C2)OCC3=CC=CC=C3)Cl)(CCS(=O)(=O)O)N

Isomeric SMILES

CCCC(CCCC1=C(C=C(C=C1)SC2=CC=CC(=C2)OCC3=CC=CC=C3)Cl)(CCS(=O)(=O)O)N

InChI

InChI=1S/C28H34ClNO4S2/c1-2-15-28(30,17-18-36(31,32)33)16-7-10-23-13-14-26(20-27(23)29)35-25-12-6-11-24(19-25)34-21-22-8-4-3-5-9-22/h3-6,8-9,11-14,19-20H,2,7,10,15-18,21,30H2,1H3,(H,31,32,33)