1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate

C25H27F3O4S2 — CID 162024596

IUPAC1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C18H23OS.C7H5F3O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyYVEWLJDFWQREKF-UHFFFAOYSA-M
MW512.62 g/mol
LogP6.40
Rot. Bonds6

About 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate

1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate (PubChem CID 162024596) has the molecular formula C25H27F3O4S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
PubChem CID162024596
Molecular FormulaC25H27F3O4S2
Molecular Weight512.62 g/mol
Exact Mass512.13
IUPAC Name1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
SMILESCCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C18H23OS.C7H5F3O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-4H,(H,11,12,13)/q+1;/p-1
InChIKeyYVEWLJDFWQREKF-UHFFFAOYSA-M
XLogP6.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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
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
2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;methane;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 159979413
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
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-(2-methoxyethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thian-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;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 167552056
methyl 2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyacetate
CID 58520264
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)bicyclo[2.2.1]heptane
CID 159843144
4-butylsulfinyl-1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiomorpholin-1-ium
CID 144582668
1-[4-(methoxymethoxy)naphthalen-1-yl]thian-1-ium;1-[4-(methoxymethoxy)naphthalen-1-yl]thiolan-1-ium;1-[4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]thiolan-1-ium;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 161464369
1,4-dibutoxynaphthalene
CID 22016411
[4-(thiolan-1-ium-1-yl)naphthalen-1-yl] propanoate
CID 140816173

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate?
The IUPAC name of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate (CID 162024596) is 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate is CCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate?
The InChIKey is YVEWLJDFWQREKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23OS.C7H5F3O3S/c1-2-3-12-19-17-10-11-18(20-13-6-7-14-20)16-9-5-4-8-15(16)17;8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h4-5,8-11H,2-3,6-7,12-14H2,1H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of 1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate?
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate has a molecular weight of 512.62 g/mol, XLogP of 6.40, 6 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)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 162024596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).