[3-(4-methylphenyl)carbothioyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid

Systemtic Name: [3-(4-methylphenyl)carbothioyl-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Openeye Name: [3-(4-methylbenzenecarbothioyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid CAS Name: [3-[(4-methylphenyl)-sulfanylidenemethyl]-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid IUPAC Name: [3-(4-methylbenzenecarbothioyl)-5-phosphono-1,4-dihydropyrazol-5-yl]phosphonic acid Traditional Name: [5-(4-methylthiobenzoyl)-3-phosphono-2-pyrazolin-3-yl]phosphonic acid Formula: C11H14N2O6P2S MolecularWeight: 364.251182

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=S)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=S)C2=NNC(C2)(P(=O)(O)O)P(=O)(O)O

InChI

InChI=1S/C11H14N2O6P2S/c1-7-2-4-8(5-3-7)10(22)9-6-11(13-12-9,20(14,15)16)21(17,18)19/h2-5,13H,6H2,1H3,(H2,14,15,16)(H2,17,18,19)