Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium

C₂₆H₄₆O₂PS+ — CID 90393243

About Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium

Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium (PubChem CID 90393243) has the molecular formula C₂₆H₄₆O₂PS+ and a molecular weight of 453.69 g/mol. Its IUPAC name is tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium.

Molecular Properties

• Compound Name: Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
• PubChem CID: 90393243
• Molecular Formula: C₂₆H₄₆O₂PS+
• Molecular Weight: 453.69 g/mol
• Exact Mass: 453.30
• IUPAC Name: tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
• SMILES: CCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O)Sc1ccccc1
• InChI: InChI=1S/C26H45O2PS/c1-5-8-20-29(21-9-6-2,22-10-7-3)23-14-18-26(4,19-17-25(27)28)30-24-15-12-11-13-16-24/h11-13,15-16H,5-10,14,17-23H2,1-4H3/p+1
• InChIKey: UNNMYDWNEWBCKR-UHFFFAOYSA-O
• XLogP: 8.60
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.69
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?

The IUPAC name of Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium (CID 90393243) is tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium.

What is the SMILES notation for Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?

The canonical SMILES for Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium is CCCC[P+](CCCC)(CCCC)CCCC(C)(CCC(=O)O)Sc1ccccc1.

What is the InChIKey of Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?

The InChIKey is UNNMYDWNEWBCKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H45O2PS/c1-5-8-20-29(21-9-6-2,22-10-7-3)23-14-18-26(4,19-17-25(27)28)30-24-15-12-11-13-16-24/h11-13,15-16H,5-10,14,17-23H2,1-4H3/p+1.

What are the key properties of Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium?

Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium has a molecular weight of 453.69 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium is sourced from PubChem (CID 90393243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90393243 — identifiers, structure, computed properties (public domain)

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