4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C17H16N4O11S3 — CID 136633055

About 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 136633055) has the molecular formula C17H16N4O11S3 and a molecular weight of 548.53 g/mol. Its IUPAC name is 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• PubChem CID: 136633055
• Molecular Formula: C17H16N4O11S3
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.00
• IUPAC Name: 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
• SMILES: O=c1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2O)c[nH]n1-c1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C17H16N4O11S3/c22-16-9-13(33(24,25)8-7-32-35(29,30)31)5-6-14(16)19-20-15-10-18-21(17(15)23)11-1-3-12(4-2-11)34(26,27)28/h1-6,9-10,18,22H,7-8H2,(H,26,27,28)(H,29,30,31)/b20-19+
• InChIKey: MOIITUHSGJGRFA-FMQUCBEESA-N
• XLogP: 1.13
• TPSA: 234.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The IUPAC name of 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 136633055) is 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

What is the SMILES notation for 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The canonical SMILES for 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is O=c1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2O)c[nH]n1-c1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

The InChIKey is MOIITUHSGJGRFA-FMQUCBEESA-N. The full InChI is InChI=1S/C17H16N4O11S3/c22-16-9-13(33(24,25)8-7-32-35(29,30)31)5-6-14(16)19-20-15-10-18-21(17(15)23)11-1-3-12(4-2-11)34(26,27)28/h1-6,9-10,18,22H,7-8H2,(H,26,27,28)(H,29,30,31)/b20-19+.

What are the key properties of 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?

4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 548.53 g/mol, XLogP of 1.13, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-hydroxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 136633055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).