1,3-oxazepan-4-yl trifluoromethanesulfonate

C6H10F3NO4S — CID 175105779

IUPAC1,3-oxazepan-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCOCN1)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c7-6(8,9)15(11,12)14-5-2-1-3-13-4-10-5/h5,10H,1-4H2
InChIKeyDUULWURXGIDGBG-UHFFFAOYSA-N
MW249.21 g/mol
LogP0.54
Rot. Bonds2

About 1,3-oxazepan-4-yl trifluoromethanesulfonate

1,3-oxazepan-4-yl trifluoromethanesulfonate (PubChem CID 175105779) has the molecular formula C6H10F3NO4S and a molecular weight of 249.21 g/mol. Its IUPAC name is 1,3-oxazepan-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-oxazepan-4-yl trifluoromethanesulfonate
PubChem CID175105779
Molecular FormulaC6H10F3NO4S
Molecular Weight249.21 g/mol
Exact Mass249.03
IUPAC Name1,3-oxazepan-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCOCN1)C(F)(F)F
InChIInChI=1S/C6H10F3NO4S/c7-6(8,9)15(11,12)14-5-2-1-3-13-4-10-5/h5,10H,1-4H2
InChIKeyDUULWURXGIDGBG-UHFFFAOYSA-N
XLogP0.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-oxazepan-4-yl trifluoromethanesulfonate?
The IUPAC name of 1,3-oxazepan-4-yl trifluoromethanesulfonate (CID 175105779) is 1,3-oxazepan-4-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,3-oxazepan-4-yl trifluoromethanesulfonate?
The canonical SMILES for 1,3-oxazepan-4-yl trifluoromethanesulfonate is O=S(=O)(OC1CCCOCN1)C(F)(F)F.
What is the InChIKey of 1,3-oxazepan-4-yl trifluoromethanesulfonate?
The InChIKey is DUULWURXGIDGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO4S/c7-6(8,9)15(11,12)14-5-2-1-3-13-4-10-5/h5,10H,1-4H2.
What are the key properties of 1,3-oxazepan-4-yl trifluoromethanesulfonate?
1,3-oxazepan-4-yl trifluoromethanesulfonate has a molecular weight of 249.21 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazepan-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 175105779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).