2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate

C16H21F3O5S2 — CID 18350153

IUPAC2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([S+]2CCC(OC3CCCCO3)C2)cc1
InChIInChI=1S/C15H21O2S.CHF3O3S/c1-2-6-14(7-3-1)18-11-9-13(12-18)17-15-8-4-5-10-16-15;2-1(3,4)8(5,6)7/h1-3,6-7,13,15H,4-5,8-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyNBKOGQBNTBJYSH-UHFFFAOYSA-M
MW414.47 g/mol
LogP3.03
Rot. Bonds3

About 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate

2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate (PubChem CID 18350153) has the molecular formula C16H21F3O5S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
PubChem CID18350153
Molecular FormulaC16H21F3O5S2
Molecular Weight414.47 g/mol
Exact Mass414.08
IUPAC Name2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.c1ccc([S+]2CCC(OC3CCCCO3)C2)cc1
InChIInChI=1S/C15H21O2S.CHF3O3S/c1-2-6-14(7-3-1)18-11-9-13(12-18)17-15-8-4-5-10-16-15;2-1(3,4)8(5,6)7/h1-3,6-7,13,15H,4-5,8-12H2;(H,5,6,7)/q+1;/p-1
InChIKeyNBKOGQBNTBJYSH-UHFFFAOYSA-M
XLogP3.03
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate?
The IUPAC name of 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate (CID 18350153) is 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate.
What is the SMILES notation for 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate?
The canonical SMILES for 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc([S+]2CCC(OC3CCCCO3)C2)cc1.
What is the InChIKey of 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate?
The InChIKey is NBKOGQBNTBJYSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21O2S.CHF3O3S/c1-2-6-14(7-3-1)18-11-9-13(12-18)17-15-8-4-5-10-16-15;2-1(3,4)8(5,6)7/h1-3,6-7,13,15H,4-5,8-12H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate?
2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate has a molecular weight of 414.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylthiolan-1-ium-3-yl)oxyoxane;trifluoromethanesulfonate is sourced from PubChem (CID 18350153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).