[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate

C10H10F4O3S — CID 135071725

IUPAC[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@H](F)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10F4O3S/c11-9(6-8-4-2-1-3-5-8)7-17-18(15,16)10(12,13)14/h1-5,9H,6-7H2/t9-/m1/s1
InChIKeyYRPLHYNPXAFTMY-SECBINFHSA-N
MW286.25 g/mol
LogP2.43
Rot. Bonds5

About [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate

[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate (PubChem CID 135071725) has the molecular formula C10H10F4O3S and a molecular weight of 286.25 g/mol. Its IUPAC name is [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
PubChem CID135071725
Molecular FormulaC10H10F4O3S
Molecular Weight286.25 g/mol
Exact Mass286.03
IUPAC Name[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@H](F)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H10F4O3S/c11-9(6-8-4-2-1-3-5-8)7-17-18(15,16)10(12,13)14/h1-5,9H,6-7H2/t9-/m1/s1
InChIKeyYRPLHYNPXAFTMY-SECBINFHSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate (CID 135071725) is [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate is O=S(=O)(OC[C@H](F)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate?
The InChIKey is YRPLHYNPXAFTMY-SECBINFHSA-N. The full InChI is InChI=1S/C10H10F4O3S/c11-9(6-8-4-2-1-3-5-8)7-17-18(15,16)10(12,13)14/h1-5,9H,6-7H2/t9-/m1/s1.
What are the key properties of [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate?
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate has a molecular weight of 286.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate is sourced from PubChem (CID 135071725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).