2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate

C20H23F3O5S2 — CID 18350120

IUPAC2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2cc(OC3CCCCO3)ccc2c1
InChIInChI=1S/C19H23O2S.CHF3O3S/c1-2-11-20-19(8-1)21-16-10-9-15-6-5-7-18(17(15)14-16)22-12-3-4-13-22;2-1(3,4)8(5,6)7/h5-7,9-10,14,19H,1-4,8,11-13H2;(H,5,6,7)/q+1;/p-1
InChIKeySPLHHLGANRYAEQ-UHFFFAOYSA-M
MW464.53 g/mol
LogP4.57
Rot. Bonds3

About 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate

2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate (PubChem CID 18350120) has the molecular formula C20H23F3O5S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
PubChem CID18350120
Molecular FormulaC20H23F3O5S2
Molecular Weight464.53 g/mol
Exact Mass464.09
IUPAC Name2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2cc(OC3CCCCO3)ccc2c1
InChIInChI=1S/C19H23O2S.CHF3O3S/c1-2-11-20-19(8-1)21-16-10-9-15-6-5-7-18(17(15)14-16)22-12-3-4-13-22;2-1(3,4)8(5,6)7/h5-7,9-10,14,19H,1-4,8,11-13H2;(H,5,6,7)/q+1;/p-1
InChIKeySPLHHLGANRYAEQ-UHFFFAOYSA-M
XLogP4.57
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxane;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]oxyoxolane;bis(trifluoromethanesulfonate)
CID 161223212
1-[7-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350203
[7-(oxan-2-yloxy)-3,4-dihydro-2H-chromen-4-yl] trifluoromethanesulfonate
CID 166661911
[tris[3-(oxan-2-yloxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 139709055
3-(methoxymethoxy)-1-naphthalen-1-ylthiolan-1-ium;trifluoromethanesulfonate
CID 87515898
2-(3-bromophenoxy)oxane
CID 5067264
(2R)-2-[3-(2-chloroprop-2-enyl)phenoxy]oxane
CID 97044046
(3S,4R)-7-(oxan-2-yloxy)-3,4-diphenyl-3,4-dihydro-1H-isochromene
CID 166661935
2-[4-(oxan-2-yloxy)phenyl]sulfonyloctanoic acid
CID 18433705
4-(oxan-2-yloxy)benzoic acid
CID 11183645
methane;methyl 6-(oxan-2-yloxy)naphthalene-2-carboxylate;6-(oxan-2-yloxy)naphthalene-2-carboxylic acid
CID 162250703
methyl 2-fluoro-4-(oxan-2-yloxy)benzoate
CID 167443714

Frequently Asked Questions

What is the IUPAC name of 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
The IUPAC name of 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate (CID 18350120) is 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate.
What is the SMILES notation for 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
The canonical SMILES for 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1cc([S+]2CCCC2)c2cc(OC3CCCCO3)ccc2c1.
What is the InChIKey of 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
The InChIKey is SPLHHLGANRYAEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23O2S.CHF3O3S/c1-2-11-20-19(8-1)21-16-10-9-15-6-5-7-18(17(15)14-16)22-12-3-4-13-22;2-1(3,4)8(5,6)7/h5-7,9-10,14,19H,1-4,8,11-13H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate?
2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate has a molecular weight of 464.53 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(thiolan-1-ium-1-yl)naphthalen-2-yl]oxyoxane;trifluoromethanesulfonate is sourced from PubChem (CID 18350120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).