disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate

C16H10Cl2N4Na2O7S2 — CID 22842

About disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate

disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate (PubChem CID 22842) has the molecular formula C16H10Cl2N4Na2O7S2 and a molecular weight of 551.30 g/mol. Its IUPAC name is disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
• PubChem CID: 22842
• Molecular Formula: C16H10Cl2N4Na2O7S2
• Molecular Weight: 551.30 g/mol
• Exact Mass: 549.92
• IUPAC Name: disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate
• SMILES: CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+]
• InChI: InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+
• InChIKey: FTZLWXQKVFFWLY-LLIZZRELSA-L
• XLogP: -3.32
• TPSA: 171.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.30
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate?

The IUPAC name of disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate (CID 22842) is disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate.

What is the SMILES notation for disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate?

The canonical SMILES for disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate is CC1=NN(c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1.[Na+].[Na+].

What is the InChIKey of disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate?

The InChIKey is FTZLWXQKVFFWLY-LLIZZRELSA-L. The full InChI is InChI=1S/C16H12Cl2N4O7S2.2Na/c1-8-15(20-19-9-2-4-10(5-3-9)30(24,25)26)16(23)22(21-8)13-6-12(18)14(7-11(13)17)31(27,28)29;;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b20-19+;;.

What are the key properties of disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate?

disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate has a molecular weight of 551.30 g/mol, XLogP of -3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2,5-dichloro-4-[3-methyl-5-oxo-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 22842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).