3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

C10H8F3O5S- — CID 18926415

IUPAC3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C([O-])C(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O5S/c11-10(12,13)19(16,17)18-8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)/p-1
InChIKeyRAQSXWPGCMMJAW-UHFFFAOYSA-M
MW297.23 g/mol
LogP0.21
Rot. Bonds5

About 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 18926415) has the molecular formula C10H8F3O5S- and a molecular weight of 297.23 g/mol. Its IUPAC name is 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Name3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID18926415
Molecular FormulaC10H8F3O5S-
Molecular Weight297.23 g/mol
Exact Mass297.01
IUPAC Name3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C([O-])C(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O5S/c11-10(12,13)19(16,17)18-8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)/p-1
InChIKeyRAQSXWPGCMMJAW-UHFFFAOYSA-M
XLogP0.21
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1,1,1-trifluoro-3-phenylpropan-2-yl) trifluoromethanesulfonate
CID 101332301
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
3-(4-acetyloxyphenyl)-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 58900342
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
2-phenylethyl (2S)-2-(trifluoromethylsulfonyloxy)butanoate
CID 140526627
benzyl 4-bromo-2-(trifluoromethylsulfonyloxy)butanoate
CID 11090772
(2S)-2-aminooxy-3-phenylpropanoic acid
CID 15582761
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
disodium;2-benzylpropanedioate
CID 141289309

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (CID 18926415) is 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is O=C([O-])C(Cc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is RAQSXWPGCMMJAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9F3O5S/c11-10(12,13)19(16,17)18-8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)/p-1.
What are the key properties of 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 297.23 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 18926415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).