1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C37H46F4O4S2 — CID 157176666

About 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 157176666) has the molecular formula C37H46F4O4S2 and a molecular weight of 694.90 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

• Compound Name: 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• PubChem CID: 157176666
• Molecular Formula: C37H46F4O4S2
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.28
• IUPAC Name: 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• SMILES: CCCCOc1ccc(C23CCC(C2)C2C[SH+]CC23)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21
• InChI: InChI=1S/C23H28OS.C14H18F4O3S/c1-2-3-12-24-22-9-8-20(17-6-4-5-7-18(17)22)23-11-10-16(13-23)19-14-25-15-21(19)23;15-13(16,14(17,18)22(19,20)21)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h4-9,16,19,21H,2-3,10-15H2,1H3;6-12H,1-5H2,(H,19,20,21)
• InChIKey: AOBZJLFWQSHAPS-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	8.21
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)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The IUPAC name of 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 157176666) is 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CCCCOc1ccc(C23CCC(C2)C2C[SH+]CC23)c2ccccc12.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CC1C1C3CCC(C3)C21.

What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The InChIKey is AOBZJLFWQSHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28OS.C14H18F4O3S/c1-2-3-12-24-22-9-8-20(17-6-4-5-7-18(17)22)23-11-10-16(13-23)19-14-25-15-21(19)23;15-13(16,14(17,18)22(19,20)21)10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h4-9,16,19,21H,2-3,10-15H2,1H3;6-12H,1-5H2,(H,19,20,21).

What are the key properties of 1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

1-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 694.90 g/mol, XLogP of 8.21, 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)-4-thioniatricyclo[5.2.1.02,6]decane;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 157176666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).