2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate

C6H6F3NO4S — CID 159886744

IUPAC2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=COCCN=C1)C(F)(F)F
InChIInChI=1S/C6H6F3NO4S/c7-6(8,9)15(11,12)14-5-3-10-1-2-13-4-5/h3-4H,1-2H2
InChIKeyJFAXKJIGIDXXFM-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.80
Rot. Bonds2

About 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate

2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate (PubChem CID 159886744) has the molecular formula C6H6F3NO4S and a molecular weight of 245.18 g/mol. Its IUPAC name is 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate
PubChem CID159886744
Molecular FormulaC6H6F3NO4S
Molecular Weight245.18 g/mol
Exact Mass245.00
IUPAC Name2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1=COCCN=C1)C(F)(F)F
InChIInChI=1S/C6H6F3NO4S/c7-6(8,9)15(11,12)14-5-3-10-1-2-13-4-5/h3-4H,1-2H2
InChIKeyJFAXKJIGIDXXFM-UHFFFAOYSA-N
XLogP0.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.80
H-Bond Donors ≤ 50
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 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate?
The IUPAC name of 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate (CID 159886744) is 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate.
What is the SMILES notation for 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate?
The canonical SMILES for 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate is O=S(=O)(OC1=COCCN=C1)C(F)(F)F.
What is the InChIKey of 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate?
The InChIKey is JFAXKJIGIDXXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO4S/c7-6(8,9)15(11,12)14-5-3-10-1-2-13-4-5/h3-4H,1-2H2.
What are the key properties of 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate?
2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate has a molecular weight of 245.18 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-oxazepin-6-yl trifluoromethanesulfonate is sourced from PubChem (CID 159886744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).