2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid

C17H19F3O4S2 — CID 158747893

IUPAC2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid
SMILESCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H18OS.CHF3O3S/c1-2-17-15-10-9-14(16-8-5-11-18-16)12-6-3-4-7-13(12)15;2-1(3,4)8(5,6)7/h3-4,6-7,9-10,16H,2,5,8,11H2,1H3;(H,5,6,7)
InChIKeyINCLFDRFMWZOBV-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.20
Rot. Bonds3

About 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid

2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid (PubChem CID 158747893) has the molecular formula C17H19F3O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid
PubChem CID158747893
Molecular FormulaC17H19F3O4S2
Molecular Weight408.46 g/mol
Exact Mass408.07
IUPAC Name2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid
SMILESCCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H18OS.CHF3O3S/c1-2-17-15-10-9-14(16-8-5-11-18-16)12-6-3-4-7-13(12)15;2-1(3,4)8(5,6)7/h3-4,6-7,9-10,16H,2,5,8,11H2,1H3;(H,5,6,7)
InChIKeyINCLFDRFMWZOBV-UHFFFAOYSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Isopropylthio)butoxy]naphthalene
CID 2237929
Thiophenium, 1-(4-butoxy-1-naphthalenyl)tetrahydro-, 1,1,2,2,3,3,4,4,4-nonafluoro-1-butanesulfonate (1:1)
CID 21863809
[2-(6-Methoxynaphthalen-2-yl)cyclopenten-1-yl] trifluoromethanesulfonate
CID 134879487
(R)-2'-Benzyloxy-[1,1'-binaphthalen]-2-yl trifluoromethanesulfonate
CID 139086941
2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)(1,1'-biphenyl)-3-methanol
CID 59342556
3-[[2-(difluoromethoxy)naphthalen-1-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 11451503
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid?
The IUPAC name of 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid (CID 158747893) is 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid?
The canonical SMILES for 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid is CCOc1ccc(C2CCCS2)c2ccccc12.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid?
The InChIKey is INCLFDRFMWZOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS.CHF3O3S/c1-2-17-15-10-9-14(16-8-5-11-18-16)12-6-3-4-7-13(12)15;2-1(3,4)8(5,6)7/h3-4,6-7,9-10,16H,2,5,8,11H2,1H3;(H,5,6,7).
What are the key properties of 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid?
2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid has a molecular weight of 408.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxynaphthalen-1-yl)thiolane;trifluoromethanesulfonic acid is sourced from PubChem (CID 158747893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).