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

C27H29F9O4S2 — CID 87761969

IUPAC1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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)ccc2cc1OCC1CC2CCC1CC2
InChIInChI=1S/C23H29OS.C4HF9O3S/c1-2-12-25(11-1)23-10-8-19-14-22(9-7-20(19)15-23)24-16-21-13-17-3-5-18(21)6-4-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-15,17-18,21H,1-6,11-13,16H2;(H,14,15,16)/q+1;/p-1
InChIKeyOBSJXIPUDROOLG-UHFFFAOYSA-M
MW652.64 g/mol
LogP7.77
Rot. Bonds7

About 1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87761969) has the molecular formula C27H29F9O4S2 and a molecular weight of 652.64 g/mol. Its IUPAC name is 1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87761969
Molecular FormulaC27H29F9O4S2
Molecular Weight652.64 g/mol
Exact Mass652.14
IUPAC Name1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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)ccc2cc1OCC1CC2CCC1CC2
InChIInChI=1S/C23H29OS.C4HF9O3S/c1-2-12-25(11-1)23-10-8-19-14-22(9-7-20(19)15-23)24-16-21-13-17-3-5-18(21)6-4-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-15,17-18,21H,1-6,11-13,16H2;(H,14,15,16)/q+1;/p-1
InChIKeyOBSJXIPUDROOLG-UHFFFAOYSA-M
XLogP7.77
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 57.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87761969) is 1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)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]octanylmethoxy)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)ccc2cc1OCC1CC2CCC1CC2.
What is the InChIKey of 1-[6-(2-bicyclo[2.2.2]octanylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OBSJXIPUDROOLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H29OS.C4HF9O3S/c1-2-12-25(11-1)23-10-8-19-14-22(9-7-20(19)15-23)24-16-21-13-17-3-5-18(21)6-4-17;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h7-10,14-15,17-18,21H,1-6,11-13,16H2;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 652.64 g/mol, XLogP of 7.77, 7 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]octanylmethoxy)naphthalen-2-yl]thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87761969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).