[dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C22H25F9O3S2 — CID 139982741

About [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139982741) has the molecular formula C22H25F9O3S2 and a molecular weight of 572.56 g/mol. Its IUPAC name is [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139982741
• Molecular Formula: C22H25F9O3S2
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.11
• IUPAC Name: [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCCCS(CCCC)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc2ccccc12
• InChI: InChI=1S/C22H25F9O3S2/c1-3-5-14-35(15-6-4-2,18-13-9-11-16-10-7-8-12-17(16)18)34-36(32,33)22(30,31)20(25,26)19(23,24)21(27,28)29/h7-13H,3-6,14-15H2,1-2H3
• InChIKey: JDSDTORHWIFCSF-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139982741) is [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCS(CCCC)(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc2ccccc12.

What is the InChIKey of [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is JDSDTORHWIFCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F9O3S2/c1-3-5-14-35(15-6-4-2,18-13-9-11-16-10-7-8-12-17(16)18)34-36(32,33)22(30,31)20(25,26)19(23,24)21(27,28)29/h7-13H,3-6,14-15H2,1-2H3.

What are the key properties of [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 572.56 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [dibutyl(naphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139982741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).