5-methyl-4-(3-oxidanylidene-5-thiophen-2-yl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid

Systemtic Name: 5-methyl-4-(3-oxidanylidene-5-thiophen-2-yl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid Openeye Name: 5-methyl-4-[3-oxo-5-(2-thienyl)-1H-pyrazol-2-yl]benzene-1,3-disulfonic acid CAS Name: 5-methyl-4-(3-oxo-5-thiophen-2-yl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid IUPAC Name: 5-methyl-4-(3-oxo-5-thiophen-2-yl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid Traditional Name: 4-[5-keto-3-(2-thienyl)-3-pyrazolin-1-yl]-5-methyl-benzene-1,3-disulfonic acid Formula: C14H12N2O7S3 MolecularWeight: 416.44928

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1N2C(=O)C=C(N2)C3=CC=CS3)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1N2C(=O)C=C(N2)C3=CC=CS3)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C14H12N2O7S3/c1-8-5-9(25(18,19)20)6-12(26(21,22)23)14(8)16-13(17)7-10(15-16)11-3-2-4-24-11/h2-7,15H,1H3,(H,18,19,20)(H,21,22,23)