dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C23H18K2N4O8S2 — CID 59971626

About dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 59971626) has the molecular formula C23H18K2N4O8S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• PubChem CID: 59971626
• Molecular Formula: C23H18K2N4O8S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 619.98
• IUPAC Name: dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• SMILES: CC1=NN(c2ccc(SOO[O-])cc2)C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+]
• InChI: InChI=1S/C23H20N4O8S2.2K/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36-35-34-30)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(31,32)33;;/h3-13,25,30H,1-2H3,(H,31,32,33);;/q;2*+1/p-2/b5-3+,20-4+
• InChIKey: WZVKWECMGXWIDW-NEUVTMMISA-L
• XLogP: -4.02
• TPSA: 169.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The IUPAC name of dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 59971626) is dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

What is the SMILES notation for dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The canonical SMILES for dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is CC1=NN(c2ccc(SOO[O-])cc2)C(=O)/C1=C/C=C/c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[K+].[K+].

What is the InChIKey of dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The InChIKey is WZVKWECMGXWIDW-NEUVTMMISA-L. The full InChI is InChI=1S/C23H20N4O8S2.2K/c1-14-20(22(28)26(24-14)16-6-10-18(11-7-16)36-35-34-30)4-3-5-21-15(2)25-27(23(21)29)17-8-12-19(13-9-17)37(31,32)33;;/h3-13,25,30H,1-2H3,(H,31,32,33);;/q;2*+1/p-2/b5-3+,20-4+;;.

What are the key properties of dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 620.75 g/mol, XLogP of -4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;4-[5-methyl-4-[(E,3E)-3-[3-methyl-1-(4-oxidoperoxysulfanylphenyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 59971626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).