3-(trifluoromethoxy)propyl trifluoromethanesulfonate

C5H6F6O4S — CID 75406356

IUPAC3-(trifluoromethoxy)propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O4S/c6-4(7,8)14-2-1-3-15-16(12,13)5(9,10)11/h1-3H2
InChIKeyATRMBSWMSGIVLD-UHFFFAOYSA-N
MW276.15 g/mol
LogP1.78
Rot. Bonds5

About 3-(trifluoromethoxy)propyl trifluoromethanesulfonate

3-(trifluoromethoxy)propyl trifluoromethanesulfonate (PubChem CID 75406356) has the molecular formula C5H6F6O4S and a molecular weight of 276.15 g/mol. Its IUPAC name is 3-(trifluoromethoxy)propyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethoxy)propyl trifluoromethanesulfonate
PubChem CID75406356
Molecular FormulaC5H6F6O4S
Molecular Weight276.15 g/mol
Exact Mass275.99
IUPAC Name3-(trifluoromethoxy)propyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOC(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O4S/c6-4(7,8)14-2-1-3-15-16(12,13)5(9,10)11/h1-3H2
InChIKeyATRMBSWMSGIVLD-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
3-aminopropyl trifluoromethanesulfonate
CID 129180621
3-(trifluoromethoxy)propane-1-sulfonic acid
CID 152623233
5-bromopentyl trifluoromethanesulfonate
CID 24975322
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
sodium;hydride;10-(trifluoromethoxy)decane-1-sulfonic acid
CID 173066586
3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)propyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87128204
hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 160915559
(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate
CID 98463151

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)propyl trifluoromethanesulfonate?
The IUPAC name of 3-(trifluoromethoxy)propyl trifluoromethanesulfonate (CID 75406356) is 3-(trifluoromethoxy)propyl trifluoromethanesulfonate.
What is the SMILES notation for 3-(trifluoromethoxy)propyl trifluoromethanesulfonate?
The canonical SMILES for 3-(trifluoromethoxy)propyl trifluoromethanesulfonate is O=S(=O)(OCCCOC(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethoxy)propyl trifluoromethanesulfonate?
The InChIKey is ATRMBSWMSGIVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O4S/c6-4(7,8)14-2-1-3-15-16(12,13)5(9,10)11/h1-3H2.
What are the key properties of 3-(trifluoromethoxy)propyl trifluoromethanesulfonate?
3-(trifluoromethoxy)propyl trifluoromethanesulfonate has a molecular weight of 276.15 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)propyl trifluoromethanesulfonate is sourced from PubChem (CID 75406356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).