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

Systemtic Name: 3-azanyl-6-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]-3-(hydroxymethyl)hexane-1-sulfonic acid Openeye Name: 3-amino-6-[4-(3-benzyloxyphenyl)sulfanyl-2-chloro-phenyl]-3-(hydroxymethyl)hexane-1-sulfonic acid CAS Name: 3-amino-6-[2-chloro-4-[(3-phenylmethoxyphenyl)thio]phenyl]-3-(hydroxymethyl)-1-hexanesulfonic acid IUPAC Name: 3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-(hydroxymethyl)hexane-1-sulfonic acid Traditional Name: 3-amino-6-[4-[(3-benzoxyphenyl)thio]-2-chloro-phenyl]-3-methylol-hexane-1-sulfonic acid Formula: C26H30ClNO5S2 MolecularWeight: 536.1031

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCCC(CCS(=O)(=O)O)(CO)N)Cl

Isomeric SMILES

C1=CC=C(C=C1)COC2=CC(=CC=C2)SC3=CC(=C(C=C3)CCCC(CCS(=O)(=O)O)(CO)N)Cl

InChI

InChI=1S/C26H30ClNO5S2/c27-25-17-24(12-11-21(25)8-5-13-26(28,19-29)14-15-35(30,31)32)34-23-10-4-9-22(16-23)33-18-20-6-2-1-3-7-20/h1-4,6-7,9-12,16-17,29H,5,8,13-15,18-19,28H2,(H,30,31,32)