disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

C16H11ClN4Na2O8S2 — CID 170839423

About disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (PubChem CID 170839423) has the molecular formula C16H11ClN4Na2O8S2 and a molecular weight of 532.85 g/mol. Its IUPAC name is disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• PubChem CID: 170839423
• Molecular Formula: C16H11ClN4Na2O8S2
• Molecular Weight: 532.85 g/mol
• Exact Mass: 531.95
• IUPAC Name: disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
• SMILES: Cc1[nH]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1[O-].[Na+].[Na+]
• InChI: InChI=1S/C16H13ClN4O8S2.2Na/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,20,22H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b19-18+
• InChIKey: ISHFJEIJJFNXML-BUFQOAPZSA-L
• XLogP: -4.22
• TPSA: 197.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.85
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	2
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;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate?

The IUPAC name of disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate (CID 170839423) is disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate.

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

The canonical SMILES for disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is Cc1[nH]n(-c2cccc(S(=O)(=O)[O-])c2)c(=O)c1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1[O-].[Na+].[Na+].

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

The InChIKey is ISHFJEIJJFNXML-BUFQOAPZSA-L. The full InChI is InChI=1S/C16H13ClN4O8S2.2Na/c1-8-14(19-18-12-5-9(17)6-13(15(12)22)31(27,28)29)16(23)21(20-8)10-3-2-4-11(7-10)30(24,25)26;;/h2-7,20,22H,1H3,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b19-18+;;.

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

disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate has a molecular weight of 532.85 g/mol, XLogP of -4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-[4-[(5-chloro-2-oxido-3-sulfophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonate is sourced from PubChem (CID 170839423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).