[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C23H28F4O3S2 — CID 87903046

IUPAC[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2)c1cccc2ccccc12
InChIInChI=1S/C23H28F4O3S2/c1-3-31(4-2,21-11-7-9-17-8-5-6-10-19(17)21)30-32(28,29)23(26,27)22(24,25)20-15-16-12-13-18(20)14-16/h5-11,16,18,20H,3-4,12-15H2,1-2H3
InChIKeyWYMNDWBXFKQALC-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.97
Rot. Bonds8

About [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87903046) has the molecular formula C23H28F4O3S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87903046
Molecular FormulaC23H28F4O3S2
Molecular Weight492.60 g/mol
Exact Mass492.14
IUPAC Name[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCS(CC)(OS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2)c1cccc2ccccc12
InChIInChI=1S/C23H28F4O3S2/c1-3-31(4-2,21-11-7-9-17-8-5-6-10-19(17)21)30-32(28,29)23(26,27)22(24,25)20-15-16-12-13-18(20)14-16/h5-11,16,18,20H,3-4,12-15H2,1-2H3
InChIKeyWYMNDWBXFKQALC-UHFFFAOYSA-N
XLogP6.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87903046) is [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CCS(CC)(OS(=O)(=O)C(F)(F)C(F)(F)C1CC2CCC1C2)c1cccc2ccccc12.
What is the InChIKey of [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is WYMNDWBXFKQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F4O3S2/c1-3-31(4-2,21-11-7-9-17-8-5-6-10-19(17)21)30-32(28,29)23(26,27)22(24,25)20-15-16-12-13-18(20)14-16/h5-11,16,18,20H,3-4,12-15H2,1-2H3.
What are the key properties of [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 492.60 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [diethyl(naphthalen-1-yl)-λ4-sulfanyl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87903046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).