[1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C25H30F4O4S2 — CID 87903014

IUPAC[1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12
InChIInChI=1S/C25H30F4O4S2/c1-2-32-22-11-12-23(20-8-4-3-7-19(20)22)34(13-5-6-14-34)33-35(30,31)25(28,29)24(26,27)21-16-17-9-10-18(21)15-17/h3-4,7-8,11-12,17-18,21H,2,5-6,9-10,13-16H2,1H3
InChIKeyXMHDFODDBJFTLG-UHFFFAOYSA-N
MW534.64 g/mol
LogP7.12
Rot. Bonds8

About [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 87903014) has the molecular formula C25H30F4O4S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID87903014
Molecular FormulaC25H30F4O4S2
Molecular Weight534.64 g/mol
Exact Mass534.15
IUPAC Name[1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12
InChIInChI=1S/C25H30F4O4S2/c1-2-32-22-11-12-23(20-8-4-3-7-19(20)22)34(13-5-6-14-34)33-35(30,31)25(28,29)24(26,27)21-16-17-9-10-18(21)15-17/h3-4,7-8,11-12,17-18,21H,2,5-6,9-10,13-16H2,1H3
InChIKeyXMHDFODDBJFTLG-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 57.12
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-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 87903014) is [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is XMHDFODDBJFTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4O4S2/c1-2-32-22-11-12-23(20-8-4-3-7-19(20)22)34(13-5-6-14-34)33-35(30,31)25(28,29)24(26,27)21-16-17-9-10-18(21)15-17/h3-4,7-8,11-12,17-18,21H,2,5-6,9-10,13-16H2,1H3.
What are the key properties of [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 534.64 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxynaphthalen-1-yl)thiolan-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 87903014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).