1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane

C27H34F4O4S2 — CID 159843144

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.[O-]OOSC(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H23OS.C9H12F4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;10-8(11,9(12,13)17-16-15-14)7-4-5-1-2-6(7)3-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;5-7,14H,1-4H2/q+1;/p-1
InChIKeyNOYDSBOPSAIAQG-UHFFFAOYSA-M
MW562.69 g/mol
LogP7.31
Rot. Bonds10

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane (PubChem CID 159843144) has the molecular formula C27H34F4O4S2 and a molecular weight of 562.69 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane
PubChem CID159843144
Molecular FormulaC27H34F4O4S2
Molecular Weight562.69 g/mol
Exact Mass562.18
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.[O-]OOSC(F)(F)C(F)(F)C1CC2CCC1C2
InChIInChI=1S/C18H23OS.C9H12F4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;10-8(11,9(12,13)17-16-15-14)7-4-5-1-2-6(7)3-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;5-7,14H,1-4H2/q+1;/p-1
InChIKeyNOYDSBOPSAIAQG-UHFFFAOYSA-M
XLogP7.31
TPSA50.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2-tetrafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 158245047
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
[1-(4-butoxynaphthalen-1-yl)thiophen-1-yl] 2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 174626281
1-(4-butoxynaphthalen-1-yl)thian-1-ium;1-(4-ethoxynaphthalen-1-yl)thian-1-ium;1-(4-methoxynaphthalen-1-yl)thian-1-ium;1-(4-propoxynaphthalen-1-yl)thian-1-ium
CID 160582295
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;thiolane
CID 162541378
hexakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;4-(thiolan-1-ium-1-yl)naphthalen-1-ol;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159088202
2-adamantyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thian-1-ium
CID 158296777
tetrakis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);4-(4-butoxynaphthalen-1-yl)-1,4-oxathian-4-ium;1-(4-butoxynaphthalen-1-yl)thian-1-ium;4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-ol;4-(thian-1-ium-1-yl)naphthalen-1-ol
CID 161171662
1,4-dibutoxynaphthalene
CID 22016411
1,4-didodecoxynaphthalene
CID 21304164
4-(4-butoxynaphthalen-1-yl)-4-thioniatricyclo[5.2.1.02,6]decane;(4,7-dihydroxynaphthalen-1-yl)-dimethylsulfanium;2,6-dimethyl-4-(thian-1-ium-1-yl)phenol;3,5-dimethyl-4-(thian-1-ium-1-yl)phenol;2,6-dimethyl-4-(thiolan-1-ium-1-yl)phenol;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium
CID 158778751
1-[5-(butoxymethyl)naphthalen-1-yl]thiolan-1-ium
CID 156624350

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane (CID 159843144) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.[O-]OOSC(F)(F)C(F)(F)C1CC2CCC1C2.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane?
The InChIKey is NOYDSBOPSAIAQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C9H12F4O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;10-8(11,9(12,13)17-16-15-14)7-4-5-1-2-6(7)3-5/h4-5,8-11H,2-3,6-7,12-14H2,1H3;5-7,14H,1-4H2/q+1;/p-1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane has a molecular weight of 562.69 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 159843144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).