2-(2-phenylethoxy)ethyl trifluoromethanesulfonate

C11H13F3O4S — CID 86626735

IUPAC2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(15,16)18-9-8-17-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyLGBTVBWKMLVXQE-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.11
Rot. Bonds7

About 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate

2-(2-phenylethoxy)ethyl trifluoromethanesulfonate (PubChem CID 86626735) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
PubChem CID86626735
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(15,16)18-9-8-17-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyLGBTVBWKMLVXQE-UHFFFAOYSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.11
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

1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate
CID 57235190
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
2-(2-methoxyethoxy)ethylbenzene
CID 21135488
(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
CID 174429672
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
2-(3-fluoropropoxy)ethylbenzene
CID 177433926
2-(2-phenylethoxymethoxy)ethylbenzene
CID 14767491
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate (CID 86626735) is 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate is O=S(=O)(OCCOCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate?
The InChIKey is LGBTVBWKMLVXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c12-11(13,14)19(15,16)18-9-8-17-7-6-10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate?
2-(2-phenylethoxy)ethyl trifluoromethanesulfonate has a molecular weight of 298.28 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 86626735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).