1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C32H40F4O4S2 — CID 159744994

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 159744994) has the molecular formula C32H40F4O4S2 and a molecular weight of 628.79 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• PubChem CID: 159744994
• Molecular Formula: C32H40F4O4S2
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.23
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• SMILES: CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C12CCC(C1)C1C3CCC(C3)C12
• InChI: InChI=1S/C18H23OS.C14H18F4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-13(16,14(17,18)22(19,20)21)12-4-3-9(6-12)10-7-1-2-8(5-7)11(10)12/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-11H,1-6H2,(H,19,20,21)/q+1;/p-1
• InChIKey: NCXWPJCQWQECAI-UHFFFAOYSA-M
• XLogP: 8.01
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', '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-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 159744994) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C12CCC(C1)C1C3CCC(C3)C12.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The InChIKey is NCXWPJCQWQECAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C14H18F4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;15-13(16,14(17,18)22(19,20)21)12-4-3-9(6-12)10-7-1-2-8(5-7)11(10)12/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-11H,1-6H2,(H,19,20,21)/q+1;/p-1.

What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 628.79 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(1-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 159744994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).