2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate

C15H15FO3S — CID 17390106

IUPAC2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3
InChIKeyVYTFNVGKANGTGU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.08
Rot. Bonds5

About 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate

2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate (PubChem CID 17390106) has the molecular formula C15H15FO3S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate
PubChem CID17390106
Molecular FormulaC15H15FO3S
Molecular Weight294.35 g/mol
Exact Mass294.07
IUPAC Name2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3
InChIKeyVYTFNVGKANGTGU-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.08
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 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate (CID 17390106) is 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate?
The InChIKey is VYTFNVGKANGTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO3S/c1-12-2-8-15(9-3-12)20(17,18)19-11-10-13-4-6-14(16)7-5-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate?
2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate has a molecular weight of 294.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 17390106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).