[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate

C16H15F3O3S — CID 164670177

IUPAC[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate
SMILESCC[C@H](c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O3S/c1-2-15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)22-23(20,21)16(17,18)19/h3-11,15H,2H2,1H3/t15-/m1/s1
InChIKeyWMRCOXAXQYTMBO-OAHLLOKOSA-N
MW344.35 g/mol
LogP4.46
Rot. Bonds5

About [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate

[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate (PubChem CID 164670177) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate
PubChem CID164670177
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate
SMILESCC[C@H](c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O3S/c1-2-15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)22-23(20,21)16(17,18)19/h3-11,15H,2H2,1H3/t15-/m1/s1
InChIKeyWMRCOXAXQYTMBO-OAHLLOKOSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.46
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 [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate (CID 164670177) is [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate is CC[C@H](c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WMRCOXAXQYTMBO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-2-15(12-6-4-3-5-7-12)13-8-10-14(11-9-13)22-23(20,21)16(17,18)19/h3-11,15H,2H2,1H3/t15-/m1/s1.
What are the key properties of [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate?
[4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate has a molecular weight of 344.35 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-phenylpropyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 164670177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).