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

C26H27F9O4S2 — CID 87761584

IUPAC[1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc3cc(OC4CC5CCC4CC5)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H27F9O4S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(36,37)39-40(11-1-2-12-40)21-10-8-18-14-20(9-7-19(18)15-21)38-22-13-16-3-5-17(22)6-4-16/h7-10,14-17,22H,1-6,11-13H2
InChIKeyIAYLUCPFSZZLDD-UHFFFAOYSA-N
MW638.61 g/mol
LogP8.44
Rot. Bonds8

About [1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87761584) 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87761584
Molecular FormulaC26H27F9O4S2
Molecular Weight638.61 g/mol
Exact Mass638.12
IUPAC Name[1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc3cc(OC4CC5CCC4CC5)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H27F9O4S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(36,37)39-40(11-1-2-12-40)21-10-8-18-14-20(9-7-19(18)15-21)38-22-13-16-3-5-17(22)6-4-16/h7-10,14-17,22H,1-6,11-13H2
InChIKeyIAYLUCPFSZZLDD-UHFFFAOYSA-N
XLogP8.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87761584) is [1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 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-yl] 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS1(c2ccc3cc(OC4CC5CCC4CC5)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IAYLUCPFSZZLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F9O4S2/c27-23(28,25(31,32)33)24(29,30)26(34,35)41(36,37)39-40(11-1-2-12-40)21-10-8-18-14-20(9-7-19(18)15-21)38-22-13-16-3-5-17(22)6-4-16/h7-10,14-17,22H,1-6,11-13H2.
What are the key properties of [1-[6-(2-bicyclo[2.2.2]octanyloxy)naphthalen-2-yl]thiolan-1-yl] 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 638.61 g/mol, XLogP of 8.44, 8 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87761584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).