[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C25H28F4O4S2 — CID 87588450

IUPAC[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CCC2C3)CCCC1)c1cccc2ccccc12
InChIInChI=1S/C25H28F4O4S2/c26-24(27,22-15-17-10-11-19(22)14-17)25(28,29)35(31,32)33-34(12-3-4-13-34)16-23(30)21-9-5-7-18-6-1-2-8-20(18)21/h1-2,5-9,17,19,22H,3-4,10-16H2
InChIKeyWGHGXPSHCZRMEY-UHFFFAOYSA-N
MW532.62 g/mol
LogP6.55
Rot. Bonds8

About [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87588450) has the molecular formula C25H28F4O4S2 and a molecular weight of 532.62 g/mol. Its IUPAC name is [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87588450
Molecular FormulaC25H28F4O4S2
Molecular Weight532.62 g/mol
Exact Mass532.14
IUPAC Name[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESO=C(CS1(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CCC2C3)CCCC1)c1cccc2ccccc12
InChIInChI=1S/C25H28F4O4S2/c26-24(27,22-15-17-10-11-19(22)14-17)25(28,29)35(31,32)33-34(12-3-4-13-34)16-23(30)21-9-5-7-18-6-1-2-8-20(18)21/h1-2,5-9,17,19,22H,3-4,10-16H2
InChIKeyWGHGXPSHCZRMEY-UHFFFAOYSA-N
XLogP6.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 56.55
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-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87588450) is [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is O=C(CS1(OS(=O)(=O)C(F)(F)C(F)(F)C2CC3CCC2C3)CCCC1)c1cccc2ccccc12.
What is the InChIKey of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is WGHGXPSHCZRMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4O4S2/c26-24(27,22-15-17-10-11-19(22)14-17)25(28,29)35(31,32)33-34(12-3-4-13-34)16-23(30)21-9-5-7-18-6-1-2-8-20(18)21/h1-2,5-9,17,19,22H,3-4,10-16H2.
What are the key properties of [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 532.62 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-naphthalen-1-yl-2-oxoethyl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).