4-[5-(4-bromophenyl)-1,3-benzothiazol-2-yl]butane-2-sulfonic acid

Systemtic Name: 4-[5-(4-bromophenyl)-1,3-benzothiazol-2-yl]butane-2-sulfonic acid Openeye Name: 4-[5-(4-bromophenyl)-1,3-benzothiazol-2-yl]butane-2-sulfonic acid CAS Name: 4-[5-(4-bromophenyl)-1,3-benzothiazol-2-yl]-2-butanesulfonic acid IUPAC Name: 4-[5-(4-bromophenyl)-1,3-benzothiazol-2-yl]butane-2-sulfonic acid Traditional Name: 4-[5-(4-bromophenyl)-1,3-benzothiazol-2-yl]butane-2-sulfonic acid Formula: C17H16BrNO3S2 MolecularWeight: 426.34784

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC1=NC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)Br)S(=O)(=O)O

Isomeric SMILES

CC(CCC1=NC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)Br)S(=O)(=O)O

InChI

InChI=1S/C17H16BrNO3S2/c1-11(24(20,21)22)2-9-17-19-15-10-13(5-8-16(15)23-17)12-3-6-14(18)7-4-12/h3-8,10-11H,2,9H2,1H3,(H,20,21,22)