[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

C₂₉H₂₁F₁₇O₄S₂ — CID 87603892

About [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (PubChem CID 87603892) has the molecular formula C₂₉H₂₁F₁₇O₄S₂ and a molecular weight of 820.58 g/mol. Its IUPAC name is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

Molecular Properties

• Compound Name: [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• PubChem CID: 87603892
• Molecular Formula: C₂₉H₂₁F₁₇O₄S₂
• Molecular Weight: 820.58 g/mol
• Exact Mass: 820.06
• IUPAC Name: [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
• SMILES: O=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C29H21F17O4S2/c30-22(31,24(34,35)26(38,39)28(42,43)44)23(32,33)25(36,37)27(40,41)29(45,46)52(47,48)50-51(14-6-7-15-51)21-13-12-20(18-10-4-5-11-19(18)21)49-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
• InChIKey: YRJUCNKQPXJBPW-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.58
LogP ≤ 5	10.60
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 [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The IUPAC name of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate (CID 87603892) is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate.

What is the SMILES notation for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The canonical SMILES for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is O=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

The InChIKey is YRJUCNKQPXJBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F17O4S2/c30-22(31,24(34,35)26(38,39)28(42,43)44)23(32,33)25(36,37)27(40,41)29(45,46)52(47,48)50-51(14-6-7-15-51)21-13-12-20(18-10-4-5-11-19(18)21)49-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2.

What are the key properties of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate?

[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate has a molecular weight of 820.58 g/mol, XLogP of 10.60, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate is sourced from PubChem (CID 87603892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87603892 — identifiers, structure, computed properties (public domain)

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