1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

C17H19F3O4S2 — CID 18350149

IUPAC1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCCOc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H19OS.CHF3O3S/c1-2-17-14-8-9-15-13(12-14)6-5-7-16(15)18-10-3-4-11-18;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyHGQSBQPGPGOZMM-UHFFFAOYSA-M
MW408.46 g/mol
LogP4.06
Rot. Bonds3

About 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350149) has the molecular formula C17H19F3O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350149
Molecular FormulaC17H19F3O4S2
Molecular Weight408.46 g/mol
Exact Mass408.07
IUPAC Name1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCCOc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H19OS.CHF3O3S/c1-2-17-14-8-9-15-13(12-14)6-5-7-16(15)18-10-3-4-11-18;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyHGQSBQPGPGOZMM-UHFFFAOYSA-M
XLogP4.06
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.06
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

3-(Naphthalen-2-yloxy)-benzo[b]thiophene 1,1-dioxide
CID 950756
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
2-[4-(Benzenesulfonyl)but-2-ynoxy]naphthalene
CID 44432694
[2-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
CID 23132670
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-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350151
8-(Thiolan-1-ium-1-yl)naphthalen-2-ol;trifluoromethanesulfonate
CID 18350156
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (CID 18350149) is 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is CCOc1ccc2c([S+]3CCCC3)cccc2c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is HGQSBQPGPGOZMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19OS.CHF3O3S/c1-2-17-14-8-9-15-13(12-14)6-5-7-16(15)18-10-3-4-11-18;2-1(3,4)8(5,6)7/h5-9,12H,2-4,10-11H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 408.46 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).