(3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate

C13H17F3O4S2 — CID 57298828

IUPAC(3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate
SMILESCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C13H17F3O4S2/c1-2-19-11-8-9-21(10-11,12-6-4-3-5-7-12)20-22(17,18)13(14,15)16/h3-7,11H,2,8-10H2,1H3
InChIKeyPSSCTBWIOUIFTJ-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.44
Rot. Bonds5

About (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate

(3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate (PubChem CID 57298828) has the molecular formula C13H17F3O4S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate
PubChem CID57298828
Molecular FormulaC13H17F3O4S2
Molecular Weight358.40 g/mol
Exact Mass358.05
IUPAC Name(3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate
SMILESCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C13H17F3O4S2/c1-2-19-11-8-9-21(10-11,12-6-4-3-5-7-12)20-22(17,18)13(14,15)16/h3-7,11H,2,8-10H2,1H3
InChIKeyPSSCTBWIOUIFTJ-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate?
The IUPAC name of (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate (CID 57298828) is (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate is CCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1.
What is the InChIKey of (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate?
The InChIKey is PSSCTBWIOUIFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4S2/c1-2-19-11-8-9-21(10-11,12-6-4-3-5-7-12)20-22(17,18)13(14,15)16/h3-7,11H,2,8-10H2,1H3.
What are the key properties of (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate?
(3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate has a molecular weight of 358.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1-phenylthiolan-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 57298828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).