[dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16H13F9O4S2 — CID 139975199

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

[dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 139975199) has the molecular formula C16H13F9O4S2 and a molecular weight of 504.39 g/mol. Its IUPAC name is [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 139975199
• Molecular Formula: C16H13F9O4S2
• Molecular Weight: 504.39 g/mol
• Exact Mass: 504.01
• IUPAC Name: [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CS(C)(Oc1ccc2ccccc2c1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H13F9O4S2/c1-30(2,28-12-8-7-10-5-3-4-6-11(10)9-12)29-31(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-9H,1-2H3
• InChIKey: UEOWQDKFKOURCZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.39
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 139975199) is [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

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

The canonical SMILES for [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CS(C)(Oc1ccc2ccccc2c1)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

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

The InChIKey is UEOWQDKFKOURCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9O4S2/c1-30(2,28-12-8-7-10-5-3-4-6-11(10)9-12)29-31(26,27)16(24,25)14(19,20)13(17,18)15(21,22)23/h3-9H,1-2H3.

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

[dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 504.39 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [dimethyl(naphthalen-2-yloxy)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 139975199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).