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

C22H21F3O4S2 — CID 18350163

IUPAC1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(COc2ccc3cccc([S+]4CCCC4)c3c2)cc1
InChIInChI=1S/C21H21OS.CHF3O3S/c1-2-7-17(8-3-1)16-22-19-12-11-18-9-6-10-21(20(18)15-19)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
InChIKeyHKHGUDBXZXNWNN-UHFFFAOYSA-M
MW470.53 g/mol
LogP5.24
Rot. Bonds4

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

1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 18350163) has the molecular formula C22H21F3O4S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID18350163
Molecular FormulaC22H21F3O4S2
Molecular Weight470.53 g/mol
Exact Mass470.08
IUPAC Name1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc(COc2ccc3cccc([S+]4CCCC4)c3c2)cc1
InChIInChI=1S/C21H21OS.CHF3O3S/c1-2-7-17(8-3-1)16-22-19-12-11-18-9-6-10-21(20(18)15-19)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
InChIKeyHKHGUDBXZXNWNN-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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Frequently Asked Questions

What is the IUPAC name of 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (CID 18350163) is 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(COc2ccc3cccc([S+]4CCCC4)c3c2)cc1.
What is the InChIKey of 1-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is HKHGUDBXZXNWNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21OS.CHF3O3S/c1-2-7-17(8-3-1)16-22-19-12-11-18-9-6-10-21(20(18)15-19)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-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
1-(7-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-(7-phenylmethoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 18350163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).