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

C22H21F3O4S2 — CID 18350246

IUPAC1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(COc2ccc3c([S+]4CCCC4)cccc3c2)cc1
InChIInChI=1S/C21H21OS.CHF3O3S/c1-2-7-17(8-3-1)16-22-19-11-12-20-18(15-19)9-6-10-21(20)23-13-4-5-14-23;2-1(3,4)8(5,6)7/h1-3,6-12,15H,4-5,13-14,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyLQQFJPYLVQBVKF-UHFFFAOYSA-M
MW470.53 g/mol
LogP5.24
Rot. Bonds4

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

1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350246) has the molecular formula C22H21F3O4S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350246
Molecular FormulaC22H21F3O4S2
Molecular Weight470.53 g/mol
Exact Mass470.08
IUPAC Name1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(COc2ccc3c([S+]4CCCC4)cccc3c2)cc1
InChIInChI=1S/C21H21OS.CHF3O3S/c1-2-7-17(8-3-1)16-22-19-11-12-20-18(15-19)9-6-10-21(20)23-13-4-5-14-23;2-1(3,4)8(5,6)7/h1-3,6-12,15H,4-5,13-14,16H2;(H,5,6,7)/q+1;/p-1
InChIKeyLQQFJPYLVQBVKF-UHFFFAOYSA-M
XLogP5.24
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.24
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
4-Methoxyphenyl 4-methoxy-1-naphthyl sulfone
CID 16226212
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
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(naphthalen-2-yl)sulfane
CID 162623309
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(naphthalen-2-yl)sulfane
CID 162623335
10-Methylsulfinyl-1-(2,2,2-trifluoroethoxy)phenanthrene
CID 177588038
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-Ethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
CID 18350149
1-[6-(Ethoxymethoxy)naphthalen-1-yl]thiolan-1-ium;trifluoromethanesulfonate
CID 18350151

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (CID 18350246) is 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(COc2ccc3c([S+]4CCCC4)cccc3c2)cc1.
What is the InChIKey of 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is LQQFJPYLVQBVKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21OS.CHF3O3S/c1-2-7-17(8-3-1)16-22-19-11-12-20-18(15-19)9-6-10-21(20)23-13-4-5-14-23;2-1(3,4)8(5,6)7/h1-3,6-12,15H,4-5,13-14,16H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 470.53 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).