3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C20H19F6O8S2- — CID 58079072

About 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 58079072) has the molecular formula C20H19F6O8S2- and a molecular weight of 565.49 g/mol. Its IUPAC name is 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• PubChem CID: 58079072
• Molecular Formula: C20H19F6O8S2-
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.04
• IUPAC Name: 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• SMILES: CCC(C)c1ccc2cc(C(=O)OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1
• InChI: InChI=1S/C20H20F6O8S2/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)17(27)33-8-9-34-36(31,32)20(25,26)18(21,22)19(23,24)35(28,29)30/h4-7,10-12H,3,8-9H2,1-2H3,(H,28,29,30)/p-1
• InChIKey: MYJXXAMJRMYEOF-UHFFFAOYSA-M
• XLogP: 4.22
• TPSA: 126.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The IUPAC name of 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 58079072) is 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

What is the SMILES notation for 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The canonical SMILES for 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCC(C)c1ccc2cc(C(=O)OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])ccc2c1.

What is the InChIKey of 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The InChIKey is MYJXXAMJRMYEOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F6O8S2/c1-3-12(2)13-4-5-15-11-16(7-6-14(15)10-13)17(27)33-8-9-34-36(31,32)20(25,26)18(21,22)19(23,24)35(28,29)30/h4-7,10-12H,3,8-9H2,1-2H3,(H,28,29,30)/p-1.

What are the key properties of 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 565.49 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-butan-2-ylnaphthalene-2-carbonyl)oxyethoxysulfonyl]-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 58079072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).