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

C32H29Cl2CrN8O16S4+3 — CID 91668094

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

bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron (PubChem CID 91668094) has the molecular formula C32H29Cl2CrN8O16S4+3 and a molecular weight of 1032.79 g/mol. Its IUPAC name is bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron.

Molecular Properties

• Compound Name: bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron
• PubChem CID: 91668094
• Molecular Formula: C32H29Cl2CrN8O16S4+3
• Molecular Weight: 1032.79 g/mol
• Exact Mass: 1030.94
• IUPAC Name: bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron
• SMILES: Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(=O)[c-]1/N=N\c1cc(Cl)cc(S(=O)(=O)O)c1O.Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(=O)[c-]1/N=N\c1cc(Cl)cc(S(=O)(=O)O)c1O.[Cr].[H+].[H+].[H+].[H+].[H+]
• InChI: InChI=1S/2C16H12ClN4O8S2.Cr/c2*1-8-14(19-18-12-6-9(17)7-13(15(12)22)31(27,28)29)16(23)21(20-8)10-2-4-11(5-3-10)30(24,25)26;/h2*2-7,22H,1H3,(H,24,25,26)(H,27,28,29);/q2*-1;/p+5/b2*19-18-
• InChIKey: GRJCOXCDALJZTP-AFRFXRBUSA-S
• XLogP: 5.62
• TPSA: 377.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron (CID 91668094) is bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron.

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

The canonical SMILES for bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron is Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(=O)[c-]1/N=N\c1cc(Cl)cc(S(=O)(=O)O)c1O.Cc1nn(-c2ccc(S(=O)(=O)O)cc2)c(=O)[c-]1/N=N\c1cc(Cl)cc(S(=O)(=O)O)c1O.[Cr].[H+].[H+].[H+].[H+].[H+].

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

The InChIKey is GRJCOXCDALJZTP-AFRFXRBUSA-S. The full InChI is InChI=1S/2C16H12ClN4O8S2.Cr/c2*1-8-14(19-18-12-6-9(17)7-13(15(12)22)31(27,28)29)16(23)21(20-8)10-2-4-11(5-3-10)30(24,25)26;/h2*2-7,22H,1H3,(H,24,25,26)(H,27,28,29);/q2*-1;/p+5/b2*19-18-;.

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

bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron has a molecular weight of 1032.79 g/mol, XLogP of 5.62, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-chloro-2-hydroxy-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-id-4-yl]diazenyl]benzenesulfonic acid);chromium;hydron is sourced from PubChem (CID 91668094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).