(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate

C11H12F4O4S — CID 76649585

IUPAC(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F4O4S/c12-10(8-19-20(16,17)11(13,14)15)7-18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyOYAKULNMMNDNMB-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.41
Rot. Bonds7

About (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate

(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate (PubChem CID 76649585) has the molecular formula C11H12F4O4S and a molecular weight of 316.27 g/mol. Its IUPAC name is (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
PubChem CID76649585
Molecular FormulaC11H12F4O4S
Molecular Weight316.27 g/mol
Exact Mass316.04
IUPAC Name(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
SMILESO=S(=O)(OCC(F)COCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H12F4O4S/c12-10(8-19-20(16,17)11(13,14)15)7-18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyOYAKULNMMNDNMB-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 10373193
[(2S)-2-fluoro-3-phenylmethoxypropyl] sulfite
CID 89164243
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
2,3-difluoropropoxymethylbenzene
CID 86233522
(2,3,3-trifluoro-3-methylsulfonylpropoxy)methylbenzene
CID 129057985
2-fluorobutoxymethylbenzene
CID 121368179
[(2R)-3-chloro-2-fluoropropoxy]methylbenzene
CID 69067716
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate?
The IUPAC name of (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate (CID 76649585) is (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate?
The canonical SMILES for (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate is O=S(=O)(OCC(F)COCc1ccccc1)C(F)(F)F.
What is the InChIKey of (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate?
The InChIKey is OYAKULNMMNDNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4O4S/c12-10(8-19-20(16,17)11(13,14)15)7-18-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate?
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate has a molecular weight of 316.27 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate is sourced from PubChem (CID 76649585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).