5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron

C16H13ClCrN4O8S2 — CID 71301345

About 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron

5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron (PubChem CID 71301345) has the molecular formula C16H13ClCrN4O8S2 and a molecular weight of 540.88 g/mol. Its IUPAC name is 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron.

Molecular Properties

• Compound Name: 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron
• PubChem CID: 71301345
• Molecular Formula: C16H13ClCrN4O8S2
• Molecular Weight: 540.88 g/mol
• Exact Mass: 539.93
• IUPAC Name: 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron
• SMILES: Cc1nn(-c2cccc(S(=O)(=O)O)c2)c(=O)[c-]1/N=N\c1cc(Cl)cc(S(=O)(=O)O)c1O.[Cr].[H+]
• InChI: InChI=1S/C16H12ClN4O8S2.Cr/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;/h2-7,22H,1H3,(H,24,25,26)(H,27,28,29);/q-1;/p+1/b19-18-
• InChIKey: NTUQXEPFJBDXAQ-TVWXOORISA-O
• XLogP: 2.64
• TPSA: 188.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.88
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron?

The IUPAC name of 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron (CID 71301345) is 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron.

What is the SMILES notation for 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron?

The canonical SMILES for 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron is Cc1nn(-c2cccc(S(=O)(=O)O)c2)c(=O)[c-]1/N=N\c1cc(Cl)cc(S(=O)(=O)O)c1O.[Cr].[H+].

What is the InChIKey of 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron?

The InChIKey is NTUQXEPFJBDXAQ-TVWXOORISA-O. The full InChI is InChI=1S/C16H12ClN4O8S2.Cr/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;/h2-7,22H,1H3,(H,24,25,26)(H,27,28,29);/q-1;/p+1/b19-18-;.

What are the key properties of 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron?

5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron has a molecular weight of 540.88 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(3-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid;chromium;hydron is sourced from PubChem (CID 71301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).