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

C26H17F9O3S2 — CID 87557411

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

[naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87557411) has the molecular formula C26H17F9O3S2 and a molecular weight of 612.54 g/mol. Its IUPAC name is [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 87557411
• Molecular Formula: C26H17F9O3S2
• Molecular Weight: 612.54 g/mol
• Exact Mass: 612.05
• IUPAC Name: [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C26H17F9O3S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)40(36,37)38-39(19-12-3-1-4-13-19,20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H
• InChIKey: KRHHDOWVCAKAMR-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.54
LogP ≤ 5	8.81
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 [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87557411) is [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

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

The canonical SMILES for [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

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

The InChIKey is KRHHDOWVCAKAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F9O3S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)40(36,37)38-39(19-12-3-1-4-13-19,20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22/h1-17H.

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

[naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 612.54 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [naphthalen-1-yl(diphenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87557411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).