2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C18H18N4O10S3 — CID 135587772

About 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 135587772) has the molecular formula C18H18N4O10S3 and a molecular weight of 546.56 g/mol. Its IUPAC name is 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
• PubChem CID: 135587772
• Molecular Formula: C18H18N4O10S3
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.02
• IUPAC Name: 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
• SMILES: Cc1nn(-c2ccc(SOOO)cc2)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1O
• InChI: InChI=1S/C18H18N4O10S3/c1-12-17(23)18(22(21-12)14-4-6-15(7-5-14)33-32-31-24)20-19-13-2-8-16(9-3-13)34(25,26)11-10-30-35(27,28)29/h2-9,23-24H,10-11H2,1H3,(H,27,28,29)/b20-19+
• InChIKey: HTZUQIXYOFQUAU-FMQUCBEESA-N
• XLogP: 3.32
• TPSA: 199.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The IUPAC name of 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 135587772) is 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

What is the SMILES notation for 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The canonical SMILES for 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is Cc1nn(-c2ccc(SOOO)cc2)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1O.

What is the InChIKey of 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

The InChIKey is HTZUQIXYOFQUAU-FMQUCBEESA-N. The full InChI is InChI=1S/C18H18N4O10S3/c1-12-17(23)18(22(21-12)14-4-6-15(7-5-14)33-32-31-24)20-19-13-2-8-16(9-3-13)34(25,26)11-10-30-35(27,28)29/h2-9,23-24H,10-11H2,1H3,(H,27,28,29)/b20-19+.

What are the key properties of 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?

2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 546.56 g/mol, XLogP of 3.32, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-hydroxy-3-methyl-1-[4-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 135587772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).