1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate

C15H15FO3S — CID 54378838

IUPAC1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO3S/c1-11(19-20(2,17)18)12-3-5-13(6-4-12)14-7-9-15(16)10-8-14/h3-11H,1-2H3
InChIKeyUYMGYAUCSHLYEL-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.53
Rot. Bonds4

About 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate

1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate (PubChem CID 54378838) has the molecular formula C15H15FO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate
PubChem CID54378838
Molecular FormulaC15H15FO3S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Name1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO3S/c1-11(19-20(2,17)18)12-3-5-13(6-4-12)14-7-9-15(16)10-8-14/h3-11H,1-2H3
InChIKeyUYMGYAUCSHLYEL-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate?
The IUPAC name of 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate (CID 54378838) is 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate.
What is the SMILES notation for 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate?
The canonical SMILES for 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate is CC(OS(C)(=O)=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate?
The InChIKey is UYMGYAUCSHLYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S/c1-11(19-20(2,17)18)12-3-5-13(6-4-12)14-7-9-15(16)10-8-14/h3-11H,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate?
1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate has a molecular weight of 294.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)phenyl]ethyl methanesulfonate is sourced from PubChem (CID 54378838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).