2-[4-(3,3-dimethylhexan-2-yl)-2-sulfo-phenyl]ethanoic acid

Systemtic Name: 2-[4-(3,3-dimethylhexan-2-yl)-2-sulfo-phenyl]ethanoic acid Openeye Name: 2-[2-sulfo-4-(1,2,2-trimethylpentyl)phenyl]acetic acid CAS Name: 2-[4-(3,3-dimethylhexan-2-yl)-2-sulfophenyl]acetic acid IUPAC Name: 2-[4-(3,3-dimethylhexan-2-yl)-2-sulfophenyl]acetic acid Traditional Name: 2-[2-sulfo-4-(1,2,2-trimethylpentyl)phenyl]acetic acid Formula: C16H24O5S MolecularWeight: 328.42376

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H24O5S/c1-5-8-16(3,4)11(2)12-6-7-13(10-15(17)18)14(9-12)22(19,20)21/h6-7,9,11H,5,8,10H2,1-4H3,(H,17,18)(H,19,20,21)