[3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

C16H21F3O5S2 — CID 57233980

IUPAC[3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccccc2)CCC(OC2CCCCO2)C1)C(F)(F)F
InChIInChI=1S/C16H21F3O5S2/c17-16(18,19)26(20,21)24-25(14-6-2-1-3-7-14)11-9-13(12-25)23-15-8-4-5-10-22-15/h1-3,6-7,13,15H,4-5,8-12H2
InChIKeyAGMCKRBWWDPNJE-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.95
Rot. Bonds5

About [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

[3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (PubChem CID 57233980) has the molecular formula C16H21F3O5S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
PubChem CID57233980
Molecular FormulaC16H21F3O5S2
Molecular Weight414.47 g/mol
Exact Mass414.08
IUPAC Name[3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccccc2)CCC(OC2CCCCO2)C1)C(F)(F)F
InChIInChI=1S/C16H21F3O5S2/c17-16(18,19)26(20,21)24-25(14-6-2-1-3-7-14)11-9-13(12-25)23-15-8-4-5-10-22-15/h1-3,6-7,13,15H,4-5,8-12H2
InChIKeyAGMCKRBWWDPNJE-UHFFFAOYSA-N
XLogP3.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (CID 57233980) is [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(c2ccccc2)CCC(OC2CCCCO2)C1)C(F)(F)F.
What is the InChIKey of [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is AGMCKRBWWDPNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5S2/c17-16(18,19)26(20,21)24-25(14-6-2-1-3-7-14)11-9-13(12-25)23-15-8-4-5-10-22-15/h1-3,6-7,13,15H,4-5,8-12H2.
What are the key properties of [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
[3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 414.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-2-yloxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57233980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).