2-[(3-bromanyl-4-carboxy-phenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid

Systemtic Name: 2-[(3-bromanyl-4-carboxy-phenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid Openeye Name: 2-[(3-bromo-4-carboxy-phenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid CAS Name: 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-mercaptoethyl)benzoic acid IUPAC Name: 2-[(3-bromo-4-carboxyphenyl)methoxy]-6-(2-sulfanylethyl)benzoic acid Traditional Name: 2-(3-bromo-4-carboxy-benzyl)oxy-6-(2-mercaptoethyl)benzoic acid Formula: C17H15BrO5S MolecularWeight: 411.267

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)OCC2=CC(=C(C=C2)C(=O)O)Br)C(=O)O)CCS

Isomeric SMILES

C1=CC(=C(C(=C1)OCC2=CC(=C(C=C2)C(=O)O)Br)C(=O)O)CCS

InChI

InChI=1S/C17H15BrO5S/c18-13-8-10(4-5-12(13)16(19)20)9-23-14-3-1-2-11(6-7-24)15(14)17(21)22/h1-5,8,24H,6-7,9H2,(H,19,20)(H,21,22)