Sodium Cumenesulfonate

C₉H₁₁NaO₃S — CID 23665765

About Sodium Cumenesulfonate

Sodium Cumenesulfonate (PubChem CID 23665765) has the molecular formula C₉H₁₁NaO₃S and a molecular weight of 222.24 g/mol. Its IUPAC name is sodium 2-propan-2-ylbenzenesulfonate.

Molecular Properties

• Compound Name: Sodium Cumenesulfonate
• PubChem CID: 23665765
• Molecular Formula: C₉H₁₁NaO₃S
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.03
• IUPAC Name: sodium 2-propan-2-ylbenzenesulfonate
• SMILES: CC(C)c1ccccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C9H12O3S.Na/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1
• InChIKey: GIPRGFRQMWSHAK-UHFFFAOYSA-M
• XLogP: -1.28
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	222.24
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Sodium Cumenesulfonate?

The IUPAC name of Sodium Cumenesulfonate (CID 23665765) is sodium 2-propan-2-ylbenzenesulfonate.

What is the SMILES notation for Sodium Cumenesulfonate?

The canonical SMILES for Sodium Cumenesulfonate is CC(C)c1ccccc1S(=O)(=O)[O-].[Na+].

What is the InChIKey of Sodium Cumenesulfonate?

The InChIKey is GIPRGFRQMWSHAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.Na/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1.

What are the key properties of Sodium Cumenesulfonate?

Sodium Cumenesulfonate has a molecular weight of 222.24 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium Cumenesulfonate is sourced from PubChem (CID 23665765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23665765 — identifiers, structure, computed properties (public domain)

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