1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate

C18H21F3O5S2 — CID 18350203

IUPAC1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCOCCOc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21O2S.CHF3O3S/c1-18-9-10-19-15-8-7-14-5-4-6-17(16(14)13-15)20-11-2-3-12-20;2-1(3,4)8(5,6)7/h4-8,13H,2-3,9-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPCGNBCTWXZMGOG-UHFFFAOYSA-M
MW438.49 g/mol
LogP3.69
Rot. Bonds5

About 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate

1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350203) has the molecular formula C18H21F3O5S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350203
Molecular FormulaC18H21F3O5S2
Molecular Weight438.49 g/mol
Exact Mass438.08
IUPAC Name1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
SMILESCOCCOc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21O2S.CHF3O3S/c1-18-9-10-19-15-8-7-14-5-4-6-17(16(14)13-15)20-11-2-3-12-20;2-1(3,4)8(5,6)7/h4-8,13H,2-3,9-12H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyPCGNBCTWXZMGOG-UHFFFAOYSA-M
XLogP3.69
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 ≤ 53.69
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350225
1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 18350191
1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate
CID 172742975
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
CID 87515898
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
CID 18671180
2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753282
1-[4-(2-methoxyethoxy)phenyl]thian-1-ium
CID 140802462
1,1-difluoro-2-[[7-(oxiran-2-ylmethoxy)naphthalen-1-yl]methoxy]-2-oxoethanesulfonate
CID 164777501
1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;2-(trifluoromethyl)benzenesulfonate
CID 162024596
2-(7-butoxynaphthalen-1-yl)acetic acid
CID 19085996
3-methyl-4-(thian-1-ium-1-yl)phenol;trifluoromethanesulfonate
CID 87480224
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate (CID 18350203) is 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate is COCCOc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is PCGNBCTWXZMGOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21O2S.CHF3O3S/c1-18-9-10-19-15-8-7-14-5-4-6-17(16(14)13-15)20-11-2-3-12-20;2-1(3,4)8(5,6)7/h4-8,13H,2-3,9-12H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate?
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 438.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).