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

C27H29F9O4S2 — CID 87761974

IUPAC[1-[6-(2-bicyclo[2.2.2]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc3cc(OCC4CC5CCC4CC5)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H29F9O4S2/c28-24(29,26(32,33)34)25(30,31)27(35,36)42(37,38)40-41(11-1-2-12-41)23-10-8-19-14-22(9-7-20(19)15-23)39-16-21-13-17-3-5-18(21)6-4-17/h7-10,14-15,17-18,21H,1-6,11-13,16H2
InChIKeyBQGPUJNLNXCVAG-UHFFFAOYSA-N
MW652.64 g/mol
LogP8.69
Rot. Bonds9

About [1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87761974) 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[1-[6-(2-bicyclo[2.2.2]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87761974
Molecular FormulaC27H29F9O4S2
Molecular Weight652.64 g/mol
Exact Mass652.14
IUPAC Name[1-[6-(2-bicyclo[2.2.2]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESO=S(=O)(OS1(c2ccc3cc(OCC4CC5CCC4CC5)ccc3c2)CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C27H29F9O4S2/c28-24(29,26(32,33)34)25(30,31)27(35,36)42(37,38)40-41(11-1-2-12-41)23-10-8-19-14-22(9-7-20(19)15-23)39-16-21-13-17-3-5-18(21)6-4-17/h7-10,14-15,17-18,21H,1-6,11-13,16H2
InChIKeyBQGPUJNLNXCVAG-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 58.69
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]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87761974) is [1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OS1(c2ccc3cc(OCC4CC5CCC4CC5)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is BQGPUJNLNXCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F9O4S2/c28-24(29,26(32,33)34)25(30,31)27(35,36)42(37,38)40-41(11-1-2-12-41)23-10-8-19-14-22(9-7-20(19)15-23)39-16-21-13-17-3-5-18(21)6-4-17/h7-10,14-15,17-18,21H,1-6,11-13,16H2.
What are the key properties of [1-[6-(2-bicyclo[2.2.2]octanylmethoxy)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]octanylmethoxy)naphthalen-2-yl]thiolan-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 652.64 g/mol, XLogP of 8.69, 9 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-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87761974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).