1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

C16H17F3O4S2 — CID 18350225

IUPAC1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCOc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H17OS.CHF3O3S/c1-16-13-8-7-12-5-4-6-15(14(12)11-13)17-9-2-3-10-17;2-1(3,4)8(5,6)7/h4-8,11H,2-3,9-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQYIILRMMDTXHOB-UHFFFAOYSA-M
MW394.44 g/mol
LogP3.67
Rot. Bonds2

About 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350225) has the molecular formula C16H17F3O4S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350225
Molecular FormulaC16H17F3O4S2
Molecular Weight394.44 g/mol
Exact Mass394.05
IUPAC Name1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCOc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C15H17OS.CHF3O3S/c1-16-13-8-7-12-5-4-6-15(14(12)11-13)17-9-2-3-10-17;2-1(3,4)8(5,6)7/h4-8,11H,2-3,9-10H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyQYIILRMMDTXHOB-UHFFFAOYSA-M
XLogP3.67
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
CID 18350120
1-(7-ethoxynaphthalen-1-yl)thiolan-1-ium
CID 18350191
1-[(4-methoxyphenyl)methyl]thiolan-1-ium;trifluoromethanesulfonate
CID 18671180
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
CID 87515898
bis(3-methoxyphenyl)iodanium;trifluoromethanesulfonate
CID 175669103
anisole;azane;osmium(2+);bis(trifluoromethanesulfonate)
CID 11104386
1-(7-methoxynaphthalen-1-yl)-3-methylbut-3-en-2-one
CID 113325070
1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trifluoromethanesulfonate
CID 87649357
azane;4-methoxy-1,2-dimethylbenzene;osmium(2+);bis(trifluoromethanesulfonate)
CID 11146932
1-(6-butoxynaphthalen-2-yl)thiolan-1-ium;9H-fluorene;trifluoromethanesulfonate
CID 172742975
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (CID 18350225) is 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is COc1ccc2cccc([S+]3CCCC3)c2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is QYIILRMMDTXHOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17OS.CHF3O3S/c1-16-13-8-7-12-5-4-6-15(14(12)11-13)17-9-2-3-10-17;2-1(3,4)8(5,6)7/h4-8,11H,2-3,9-10H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 394.44 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).