3-azanyl-5-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]-3-(hydroxymethyl)pentane-1-sulfonic acid

Systemtic Name: 3-azanyl-5-[2-chloranyl-4-(3-phenylmethoxyphenyl)sulfanyl-phenyl]-3-(hydroxymethyl)pentane-1-sulfonic acid Openeye Name: 3-amino-5-[4-(3-benzyloxyphenyl)sulfanyl-2-chloro-phenyl]-3-(hydroxymethyl)pentane-1-sulfonic acid CAS Name: 3-amino-5-[2-chloro-4-[(3-phenylmethoxyphenyl)thio]phenyl]-3-(hydroxymethyl)-1-pentanesulfonic acid IUPAC Name: 3-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-3-(hydroxymethyl)pentane-1-sulfonic acid Traditional Name: 3-amino-5-[4-[(3-benzoxyphenyl)thio]-2-chloro-phenyl]-3-methylol-pentane-1-sulfonic acid Formula: C25H28ClNO5S2 MolecularWeight: 522.07652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H28ClNO5S2/c26-24-16-23(10-9-20(24)11-12-25(27,18-28)13-14-34(29,30)31)33-22-8-4-7-21(15-22)32-17-19-5-2-1-3-6-19/h1-10,15-16,28H,11-14,17-18,27H2,(H,29,30,31)