3-phenylmethoxypropyl trifluoromethanesulfonate

C11H13F3O4S — CID 56850444

IUPAC3-phenylmethoxypropyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(15,16)18-8-4-7-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyFZVGCCYWLKNBDN-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.46
Rot. Bonds7

About 3-phenylmethoxypropyl trifluoromethanesulfonate

3-phenylmethoxypropyl trifluoromethanesulfonate (PubChem CID 56850444) has the molecular formula C11H13F3O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 3-phenylmethoxypropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-phenylmethoxypropyl trifluoromethanesulfonate
PubChem CID56850444
Molecular FormulaC11H13F3O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name3-phenylmethoxypropyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O4S/c12-11(13,14)19(15,16)18-8-4-7-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyFZVGCCYWLKNBDN-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140
[5-chloro-6-(3-phenylmethoxypropoxy)-2-pyridinyl] trifluoromethanesulfonate
CID 151419438
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
azane;(4-phenylphenyl)methyl trifluoromethanesulfonate
CID 175496971
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
4-phenylmethoxybutane-1-sulfonate
CID 59763065
3-phenylmethoxypropyl 4,4,5,5,5-pentafluoropentanoate
CID 91314753

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypropyl trifluoromethanesulfonate?
The IUPAC name of 3-phenylmethoxypropyl trifluoromethanesulfonate (CID 56850444) is 3-phenylmethoxypropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-phenylmethoxypropyl trifluoromethanesulfonate?
The canonical SMILES for 3-phenylmethoxypropyl trifluoromethanesulfonate is O=S(=O)(OCCCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-phenylmethoxypropyl trifluoromethanesulfonate?
The InChIKey is FZVGCCYWLKNBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O4S/c12-11(13,14)19(15,16)18-8-4-7-17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 3-phenylmethoxypropyl trifluoromethanesulfonate?
3-phenylmethoxypropyl trifluoromethanesulfonate has a molecular weight of 298.28 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypropyl trifluoromethanesulfonate is sourced from PubChem (CID 56850444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).