1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

C18H21F3O4S2 — CID 87143935

IUPAC1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21OS.CHF3O3S/c1-2-11-18-16-9-10-17(19-12-5-6-13-19)15-8-4-3-7-14(15)16;2-1(3,4)8(5,6)7/h3-4,7-10H,2,5-6,11-13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBWXCVTKUDXURLL-UHFFFAOYSA-M
MW422.49 g/mol
LogP4.45
Rot. Bonds4

About 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate

1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (PubChem CID 87143935) has the molecular formula C18H21F3O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
PubChem CID87143935
Molecular FormulaC18H21F3O4S2
Molecular Weight422.49 g/mol
Exact Mass422.08
IUPAC Name1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate
SMILESCCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H21OS.CHF3O3S/c1-2-11-18-16-9-10-17(19-12-5-6-13-19)15-8-4-3-7-14(15)16;2-1(3,4)8(5,6)7/h3-4,7-10H,2,5-6,11-13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBWXCVTKUDXURLL-UHFFFAOYSA-M
XLogP4.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.45
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-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate (CID 87143935) is 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is CCCOc1ccc([S+]2CCCC2)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
The InChIKey is BWXCVTKUDXURLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21OS.CHF3O3S/c1-2-11-18-16-9-10-17(19-12-5-6-13-19)15-8-4-3-7-14(15)16;2-1(3,4)8(5,6)7/h3-4,7-10H,2,5-6,11-13H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate?
1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate has a molecular weight of 422.49 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propoxynaphthalen-1-yl)thiolan-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87143935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).