5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate

C8H13F3O4S — CID 143150621

IUPAC5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate
SMILESC=C(CCC(O)CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-3-7(12)5-4-6(2)15-16(13,14)8(9,10)11/h7,12H,2-5H2,1H3
InChIKeyYTKXOZGNZTZMNK-UHFFFAOYSA-N
MW262.25 g/mol
LogP1.92
Rot. Bonds6

About 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate

5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate (PubChem CID 143150621) has the molecular formula C8H13F3O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate
PubChem CID143150621
Molecular FormulaC8H13F3O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate
SMILESC=C(CCC(O)CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O4S/c1-3-7(12)5-4-6(2)15-16(13,14)8(9,10)11/h7,12H,2-5H2,1H3
InChIKeyYTKXOZGNZTZMNK-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate?
The IUPAC name of 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate (CID 143150621) is 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate?
The canonical SMILES for 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate is C=C(CCC(O)CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate?
The InChIKey is YTKXOZGNZTZMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O4S/c1-3-7(12)5-4-6(2)15-16(13,14)8(9,10)11/h7,12H,2-5H2,1H3.
What are the key properties of 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate?
5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate has a molecular weight of 262.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 143150621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).