prop-2-ynyl 2,2,2-trifluoroethyl sulfate

C5H5F3O4S — CID 146367986

IUPACprop-2-ynyl 2,2,2-trifluoroethyl sulfate
SMILESC#CCOS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H5F3O4S/c1-2-3-11-13(9,10)12-4-5(6,7)8/h1H,3-4H2
InChIKeyQOBLVRORINKOAW-UHFFFAOYSA-N
MW218.15 g/mol
LogP0.46
Rot. Bonds4

About prop-2-ynyl 2,2,2-trifluoroethyl sulfate

prop-2-ynyl 2,2,2-trifluoroethyl sulfate (PubChem CID 146367986) has the molecular formula C5H5F3O4S and a molecular weight of 218.15 g/mol. Its IUPAC name is prop-2-ynyl 2,2,2-trifluoroethyl sulfate.

Molecular Properties

Compound Nameprop-2-ynyl 2,2,2-trifluoroethyl sulfate
PubChem CID146367986
Molecular FormulaC5H5F3O4S
Molecular Weight218.15 g/mol
Exact Mass217.99
IUPAC Nameprop-2-ynyl 2,2,2-trifluoroethyl sulfate
SMILESC#CCOS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H5F3O4S/c1-2-3-11-13(9,10)12-4-5(6,7)8/h1H,3-4H2
InChIKeyQOBLVRORINKOAW-UHFFFAOYSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2,2,2-trifluoroethyl sulfate?
The IUPAC name of prop-2-ynyl 2,2,2-trifluoroethyl sulfate (CID 146367986) is prop-2-ynyl 2,2,2-trifluoroethyl sulfate.
What is the SMILES notation for prop-2-ynyl 2,2,2-trifluoroethyl sulfate?
The canonical SMILES for prop-2-ynyl 2,2,2-trifluoroethyl sulfate is C#CCOS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of prop-2-ynyl 2,2,2-trifluoroethyl sulfate?
The InChIKey is QOBLVRORINKOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O4S/c1-2-3-11-13(9,10)12-4-5(6,7)8/h1H,3-4H2.
What are the key properties of prop-2-ynyl 2,2,2-trifluoroethyl sulfate?
prop-2-ynyl 2,2,2-trifluoroethyl sulfate has a molecular weight of 218.15 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2,2,2-trifluoroethyl sulfate is sourced from PubChem (CID 146367986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).