[6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid

C32H42F4O7S2 — CID 160821893

About [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid

[6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid (PubChem CID 160821893) has the molecular formula C32H42F4O7S2 and a molecular weight of 678.81 g/mol. Its IUPAC name is [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid.

Molecular Properties

• Compound Name: [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid
• PubChem CID: 160821893
• Molecular Formula: C32H42F4O7S2
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.23
• IUPAC Name: [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid
• SMILES: CCCCOc1ccc(C2(C3CC4CC(OC(=O)OC(C)(C)C)C3C4)CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)F
• InChI: InChI=1S/C30H40O4S.C2H2F4O3S/c1-5-6-15-32-26-13-12-24(21-10-7-8-11-22(21)26)30(14-9-16-35-30)25-18-20-17-23(25)27(19-20)33-28(31)34-29(2,3)4;3-1(4)2(5,6)10(7,8)9/h7-8,10-13,20,23,25,27H,5-6,9,14-19H2,1-4H3;1H,(H,7,8,9)
• InChIKey: SFQREZNRXAIWEY-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid?

The IUPAC name of [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid (CID 160821893) is [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid.

What is the SMILES notation for [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid?

The canonical SMILES for [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid is CCCCOc1ccc(C2(C3CC4CC(OC(=O)OC(C)(C)C)C3C4)CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)C(F)F.

What is the InChIKey of [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid?

The InChIKey is SFQREZNRXAIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4S.C2H2F4O3S/c1-5-6-15-32-26-13-12-24(21-10-7-8-11-22(21)26)30(14-9-16-35-30)25-18-20-17-23(25)27(19-20)33-28(31)34-29(2,3)4;3-1(4)2(5,6)10(7,8)9/h7-8,10-13,20,23,25,27H,5-6,9,14-19H2,1-4H3;1H,(H,7,8,9).

What are the key properties of [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid?

[6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid has a molecular weight of 678.81 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-(4-butoxynaphthalen-1-yl)thiolan-2-yl]-2-bicyclo[2.2.1]heptanyl] tert-butyl carbonate;1,1,2,2-tetrafluoroethanesulfonic acid is sourced from PubChem (CID 160821893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).