1-[(3-methylphenyl)-(1-sulfobutyl)amino]butane-1-sulfonic acid

Systemtic Name: 1-[(3-methylphenyl)-(1-sulfobutyl)amino]butane-1-sulfonic acid Openeye Name: 1-[3-methyl-N-(1-sulfobutyl)anilino]butane-1-sulfonic acid CAS Name: 1-[3-methyl-N-(1-sulfobutyl)anilino]-1-butanesulfonic acid IUPAC Name: 1-[3-methyl-N-(1-sulfobutyl)anilino]butane-1-sulfonic acid Traditional Name: 1-[3-methyl-N-(1-sulfobutyl)anilino]butane-1-sulfonic acid Formula: C15H25NO6S2 MolecularWeight: 379.4921

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(N(C1=CC=CC(=C1)C)C(CCC)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCC(N(C1=CC=CC(=C1)C)C(CCC)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C15H25NO6S2/c1-4-7-14(23(17,18)19)16(13-10-6-9-12(3)11-13)15(8-5-2)24(20,21)22/h6,9-11,14-15H,4-5,7-8H2,1-3H3,(H,17,18,19)(H,20,21,22)