1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H27F9O4S2 — CID 87761581

IUPAC1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cc2cc([S+]3CCCC3)ccc2cc1OC1CC2CCC1CC2
InChIInChI=1S/C22H27OS.C4HF9O3S/c1-2-12-24(11-1)21-10-8-18-14-20(9-7-19(18)15-21)23-22-13-16-3-5-17(22)6-4-16;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-17,22H,1-6,11-13H2;(H,14,15,16)/q+1;/p-1
InChIKeySGYNYWKPMGVJOS-UHFFFAOYSA-M
MW638.61 g/mol
LogP7.53
Rot. Bonds6

About 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87761581) has the molecular formula C26H27F9O4S2 and a molecular weight of 638.61 g/mol. Its IUPAC name is 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87761581
Molecular FormulaC26H27F9O4S2
Molecular Weight638.61 g/mol
Exact Mass638.12
IUPAC Name1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cc2cc([S+]3CCCC3)ccc2cc1OC1CC2CCC1CC2
InChIInChI=1S/C22H27OS.C4HF9O3S/c1-2-12-24(11-1)21-10-8-18-14-20(9-7-19(18)15-21)23-22-13-16-3-5-17(22)6-4-16;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-17,22H,1-6,11-13H2;(H,14,15,16)/q+1;/p-1
InChIKeySGYNYWKPMGVJOS-UHFFFAOYSA-M
XLogP7.53
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate with MolForge

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Related Compounds

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(naphthalen-2-yl)sulfane
CID 162623309
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-(7-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350163
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[6-(1-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350201
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350207
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209
1-(7-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
1-(7-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350230

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87761581) is 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.c1cc2cc([S+]3CCCC3)ccc2cc1OC1CC2CCC1CC2.
What is the InChIKey of 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SGYNYWKPMGVJOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27OS.C4HF9O3S/c1-2-12-24(11-1)21-10-8-18-14-20(9-7-19(18)15-21)23-22-13-16-3-5-17(22)6-4-16;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-17,22H,1-6,11-13H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 638.61 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87761581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).