2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium

C27H34F4O4S2 — CID 86605945

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium
SMILESCCCCOc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H23OS.C9H12F4O3S/c1-2-3-10-19-17-8-6-16-14-18(9-7-15(16)13-17)20-11-4-5-12-20;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h6-9,13-14H,2-5,10-12H2,1H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyCOAPLGOCHZYBCI-UHFFFAOYSA-M
MW562.69 g/mol
LogP6.99
Rot. Bonds8

About 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium

2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium (PubChem CID 86605945) has the molecular formula C27H34F4O4S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium
PubChem CID86605945
Molecular FormulaC27H34F4O4S2
Molecular Weight562.69 g/mol
Exact Mass562.18
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium
SMILESCCCCOc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H23OS.C9H12F4O3S/c1-2-3-10-19-17-8-6-16-14-18(9-7-15(16)13-17)20-11-4-5-12-20;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h6-9,13-14H,2-5,10-12H2,1H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1
InChIKeyCOAPLGOCHZYBCI-UHFFFAOYSA-M
XLogP6.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium (CID 86605945) is 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium is CCCCOc1ccc2cc([S+]3CCCC3)ccc2c1.O=S(=O)([O-])C(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium?
The InChIKey is COAPLGOCHZYBCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C9H12F4O3S/c1-2-3-10-19-17-8-6-16-14-18(9-7-15(16)13-17)20-11-4-5-12-20;10-8(11,9(12,13)17(14,15)16)7-4-5-1-2-6(7)3-5/h6-9,13-14H,2-5,10-12H2,1H3;5-7H,1-4H2,(H,14,15,16)/q+1;/p-1.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium?
2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium has a molecular weight of 562.69 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate;1-(6-butoxynaphthalen-2-yl)thiolan-1-ium is sourced from PubChem (CID 86605945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).