5-oxidanylidene-1-[phenyl(4-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid

Systemtic Name: 5-oxidanylidene-1-[phenyl(4-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid Openeye Name: 5-oxo-1-[phenyl(4-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid CAS Name: 5-oxo-1-[phenyl(4-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid IUPAC Name: 5-oxo-1-[phenyl(4-sulfobutoxy)methyl]-4H-pyrazole-3-carboxylic acid Traditional Name: 5-keto-1-[phenyl(4-sulfobutoxy)methyl]-2-pyrazoline-3-carboxylic acid Formula: C15H18N2O7S MolecularWeight: 370.37762

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C1=O)C(C2=CC=CC=C2)OCCCCS(=O)(=O)O)C(=O)O

Isomeric SMILES

C1C(=NN(C1=O)C(C2=CC=CC=C2)OCCCCS(=O)(=O)O)C(=O)O

InChI

InChI=1S/C15H18N2O7S/c18-13-10-12(15(19)20)16-17(13)14(11-6-2-1-3-7-11)24-8-4-5-9-25(21,22)23/h1-3,6-7,14H,4-5,8-10H2,(H,19,20)(H,21,22,23)