[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

C32H42F4O7S2 — CID 87233231

IUPAC[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3CC4OC(=O)OC(C)(C)C)CCCC2)c2ccccc12
InChIInChI=1S/C32H42F4O7S2/c1-5-6-15-40-26-13-14-28(24-12-8-7-11-23(24)26)44(16-9-10-17-44)43-45(38,39)32(35,36)31(33,34)25-19-22-18-21(25)20-27(22)41-29(37)42-30(2,3)4/h7-8,11-14,21-22,25,27H,5-6,9-10,15-20H2,1-4H3
InChIKeyWQZIWFWKTJAANM-UHFFFAOYSA-N
MW678.81 g/mol
LogP8.83
Rot. Bonds11

About [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 87233231) has the molecular formula C32H42F4O7S2 and a molecular weight of 678.81 g/mol. Its IUPAC name is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

Compound Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
PubChem CID87233231
Molecular FormulaC32H42F4O7S2
Molecular Weight678.81 g/mol
Exact Mass678.23
IUPAC Name[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3CC4OC(=O)OC(C)(C)C)CCCC2)c2ccccc12
InChIInChI=1S/C32H42F4O7S2/c1-5-6-15-40-26-13-14-28(24-12-8-7-11-23(24)26)44(16-9-10-17-44)43-45(38,39)32(35,36)31(33,34)25-19-22-18-21(25)20-27(22)41-29(37)42-30(2,3)4/h7-8,11-14,21-22,25,27H,5-6,9-10,15-20H2,1-4H3
InChIKeyWQZIWFWKTJAANM-UHFFFAOYSA-N
XLogP8.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The IUPAC name of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 87233231) is [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.
What is the SMILES notation for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The canonical SMILES for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is CCCCOc1ccc(S2(OS(=O)(=O)C(F)(F)C(F)(F)C3CC4CC3CC4OC(=O)OC(C)(C)C)CCCC2)c2ccccc12.
What is the InChIKey of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The InChIKey is WQZIWFWKTJAANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F4O7S2/c1-5-6-15-40-26-13-14-28(24-12-8-7-11-23(24)26)44(16-9-10-17-44)43-45(38,39)32(35,36)31(33,34)25-19-22-18-21(25)20-27(22)41-29(37)42-30(2,3)4/h7-8,11-14,21-22,25,27H,5-6,9-10,15-20H2,1-4H3.
What are the key properties of [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
[1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 678.81 g/mol, XLogP of 8.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxynaphthalen-1-yl)thiolan-1-yl] 1,1,2,2-tetrafluoro-2-[5-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is sourced from PubChem (CID 87233231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).