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

C26H27F9O5S3 — CID 87761968

IUPAC[1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(c1ccc2cc(S3(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC3)ccc2c1)C1CC2CCC1CC2
InChIInChI=1S/C26H27F9O5S3/c27-23(28,25(31,32)33)24(29,30)26(34,35)43(38,39)40-41(11-1-2-12-41)20-9-7-19-15-21(10-8-18(19)14-20)42(36,37)22-13-16-3-5-17(22)6-4-16/h7-10,14-17,22H,1-6,11-13H2
InChIKeyIJPLQFABXSLRGR-UHFFFAOYSA-N
MW686.68 g/mol
LogP7.84
Rot. Bonds8

About [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)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]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87761968) has the molecular formula C26H27F9O5S3 and a molecular weight of 686.68 g/mol. Its IUPAC name is [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)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]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87761968
Molecular FormulaC26H27F9O5S3
Molecular Weight686.68 g/mol
Exact Mass686.09
IUPAC Name[1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(c1ccc2cc(S3(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC3)ccc2c1)C1CC2CCC1CC2
InChIInChI=1S/C26H27F9O5S3/c27-23(28,25(31,32)33)24(29,30)26(34,35)43(38,39)40-41(11-1-2-12-41)20-9-7-19-15-21(10-8-18(19)14-20)42(36,37)22-13-16-3-5-17(22)6-4-16/h7-10,14-17,22H,1-6,11-13H2
InChIKeyIJPLQFABXSLRGR-UHFFFAOYSA-N
XLogP7.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate 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 [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)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]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87761968) is [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)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]octanylsulfonyl)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]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(c1ccc2cc(S3(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC3)ccc2c1)C1CC2CCC1CC2.
What is the InChIKey of [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is IJPLQFABXSLRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F9O5S3/c27-23(28,25(31,32)33)24(29,30)26(34,35)43(38,39)40-41(11-1-2-12-41)20-9-7-19-15-21(10-8-18(19)14-20)42(36,37)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]octanylsulfonyl)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]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 686.68 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-bicyclo[2.2.2]octanylsulfonyl)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87761968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).