1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium

C30H17F17O3S2 — CID 23133215

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium (PubChem CID 23133215) has the molecular formula C30H17F17O3S2 and a molecular weight of 812.56 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium.

Molecular Properties

• Compound Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium
• PubChem CID: 23133215
• Molecular Formula: C30H17F17O3S2
• Molecular Weight: 812.56 g/mol
• Exact Mass: 812.03
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium
• SMILES: O=S(=O)([O-])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.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C22H17S.C8HF17O3S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-17H;(H,26,27,28)/q+1;/p-1
• InChIKey: HLLLZBSFCBOPNU-UHFFFAOYSA-M
• XLogP: 10.43
• TPSA: 57.20 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.56
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium?

The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium (CID 23133215) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium.

What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium?

The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium is O=S(=O)([O-])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.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1.

What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium?

The InChIKey is HLLLZBSFCBOPNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17S.C8HF17O3S/c1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h1-17H;(H,26,27,28)/q+1;/p-1.

What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium?

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium has a molecular weight of 812.56 g/mol, XLogP of 10.43, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;naphthalen-1-yl(diphenyl)sulfanium is sourced from PubChem (CID 23133215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).