[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

C27H30F4O4S2 — CID 174626281

IUPAC[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)C=CC=C2)c2ccccc12
InChIInChI=1S/C27H30F4O4S2/c1-2-3-14-34-24-12-13-25(22-9-5-4-8-21(22)24)36(15-6-7-16-36)35-37(32,33)27(30,31)26(28,29)23-18-19-10-11-20(23)17-19/h4-9,12-13,15-16,19-20,23H,2-3,10-11,14,17-18H2,1H3
InChIKeyKNOOXDUMAGJCQO-UHFFFAOYSA-N
MW558.66 g/mol
LogP8.15
Rot. Bonds10

About [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 174626281) has the molecular formula C27H30F4O4S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
PubChem CID174626281
Molecular FormulaC27H30F4O4S2
Molecular Weight558.66 g/mol
Exact Mass558.15
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)C=CC=C2)c2ccccc12
InChIInChI=1S/C27H30F4O4S2/c1-2-3-14-34-24-12-13-25(22-9-5-4-8-21(22)24)36(15-6-7-16-36)35-37(32,33)27(30,31)26(28,29)23-18-19-10-11-20(23)17-19/h4-9,12-13,15-16,19-20,23H,2-3,10-11,14,17-18H2,1H3
InChIKeyKNOOXDUMAGJCQO-UHFFFAOYSA-N
XLogP8.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate (CID 174626281) is [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CCC3C4)C=CC=C2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is KNOOXDUMAGJCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4O4S2/c1-2-3-14-34-24-12-13-25(22-9-5-4-8-21(22)24)36(15-6-7-16-36)35-37(32,33)27(30,31)26(28,29)23-18-19-10-11-20(23)17-19/h4-9,12-13,15-16,19-20,23H,2-3,10-11,14,17-18H2,1H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 558.66 g/mol, XLogP of 8.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 174626281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).