1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate

C18H21F3O5S2 — CID 18350151

IUPAC1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCCOCOc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21O2S.CHF3O3S/c1-2-18-13-19-15-8-9-16-14(12-15)6-5-7-17(16)20-10-3-4-11-20;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11,13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKMDAXZRDGLLNOH-UHFFFAOYSA-M
MW438.49 g/mol
LogP4.03
Rot. Bonds5

About 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate

1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350151) has the molecular formula C18H21F3O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350151
Molecular FormulaC18H21F3O5S2
Molecular Weight438.49 g/mol
Exact Mass438.08
IUPAC Name1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCCOCOc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21O2S.CHF3O3S/c1-2-18-13-19-15-8-9-16-14(12-15)6-5-7-17(16)20-10-3-4-11-20;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11,13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyKMDAXZRDGLLNOH-UHFFFAOYSA-M
XLogP4.03
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.03
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
5-(4-Fluoro-phenylsulfonyl)-6-methoxy-2-methylsulfonylnaphthalene
CID 15434617
2-[8-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
1-(6-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-(7-Phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350163
1-[6-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350168
2-[5-(Thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxolane;trifluoromethanesulfonate
CID 18350177
1-(7-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350190
1-[6-(1-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350201
1-[7-(2-Methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
1-(6-Methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350207
1-(6-Propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350209

Frequently Asked Questions

What is the IUPAC name of 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate (CID 18350151) is 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate is CCOCOc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is KMDAXZRDGLLNOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21O2S.CHF3O3S/c1-2-18-13-19-15-8-9-16-14(12-15)6-5-7-17(16)20-10-3-4-11-20;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11,13H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 438.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).