[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

C32H40F4O5S2 — CID 139975271

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (PubChem CID 139975271) has the molecular formula C32H40F4O5S2 and a molecular weight of 644.79 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

Molecular Properties

• Compound Name: [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• PubChem CID: 139975271
• Molecular Formula: C32H40F4O5S2
• Molecular Weight: 644.79 g/mol
• Exact Mass: 644.23
• IUPAC Name: [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
• SMILES: CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3C3C5CC(CC5O)C43)CCCC2)c2ccccc12
• InChI: InChI=1S/C32H40F4O5S2/c1-2-3-12-40-27-10-11-28(22-9-5-4-8-21(22)27)42(13-6-7-14-42)41-43(38,39)32(35,36)31(33,34)25-17-19-15-23(25)30-24-16-20(29(19)30)18-26(24)37/h4-5,8-11,19-20,23-26,29-30,37H,2-3,6-7,12-18H2,1H3
• InChIKey: QGEWFPREHAFDQD-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.79
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate (CID 139975271) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate.

What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3C3C5CC(CC5O)C43)CCCC2)c2ccccc12.

What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

The InChIKey is QGEWFPREHAFDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4O5S2/c1-2-3-12-40-27-10-11-28(22-9-5-4-8-21(22)27)42(13-6-7-14-42)41-43(38,39)32(35,36)31(33,34)25-17-19-15-23(25)30-24-16-20(29(19)30)18-26(24)37/h4-5,8-11,19-20,23-26,29-30,37H,2-3,6-7,12-18H2,1H3.

What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate?

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate has a molecular weight of 644.79 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-(10-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate is sourced from PubChem (CID 139975271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).