1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

C32H42F4O7S2 — CID 87233162

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C14H20F4O6S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-12(2,3)24-11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)25(20,21)22/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1
InChIKeyVENFLBNYESHJKZ-UHFFFAOYSA-M
MW678.81 g/mol
LogP7.92
Rot. Bonds9

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (PubChem CID 87233162) 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-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
PubChem CID87233162
Molecular FormulaC32H42F4O7S2
Molecular Weight678.81 g/mol
Exact Mass678.23
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate
SMILESCC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C18H23OS.C14H20F4O6S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-12(2,3)24-11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)25(20,21)22/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1
InChIKeyVENFLBNYESHJKZ-UHFFFAOYSA-M
XLogP7.92
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.81
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate (CID 87233162) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(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-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is CC(C)(C)OC(=O)OC1CC2CC1C(C(F)(F)C(F)(F)S(=O)(=O)[O-])C2.CCCCOc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
The InChIKey is VENFLBNYESHJKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C14H20F4O6S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;1-12(2,3)24-11(19)23-10-6-7-4-8(10)9(5-7)13(15,16)14(17,18)25(20,21)22/h4-5,8-11H,2-3,6-7,12-14H2,1H3;7-10H,4-6H2,1-3H3,(H,20,21,22)/q+1;/p-1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate has a molecular weight of 678.81 g/mol, XLogP of 7.92, 9 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-ium;1,1,2,2-tetrafluoro-2-[6-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-bicyclo[2.2.1]heptanyl]ethanesulfonate is sourced from PubChem (CID 87233162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).