2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate

C16H15F3O3S — CID 18411913

IUPAC2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3O3S/c1-12-2-8-15(9-3-12)23(20,21)22-11-10-13-4-6-14(7-5-13)16(17,18)19/h2-9H,10-11H2,1H3
InChIKeyQJYJPHNLAZPGDL-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.96
Rot. Bonds5

About 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate

2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate (PubChem CID 18411913) has the molecular formula C16H15F3O3S and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate
PubChem CID18411913
Molecular FormulaC16H15F3O3S
Molecular Weight344.35 g/mol
Exact Mass344.07
IUPAC Name2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H15F3O3S/c1-12-2-8-15(9-3-12)23(20,21)22-11-10-13-4-6-14(7-5-13)16(17,18)19/h2-9H,10-11H2,1H3
InChIKeyQJYJPHNLAZPGDL-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate (CID 18411913) is 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate?
The InChIKey is QJYJPHNLAZPGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O3S/c1-12-2-8-15(9-3-12)23(20,21)22-11-10-13-4-6-14(7-5-13)16(17,18)19/h2-9H,10-11H2,1H3.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate?
2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate has a molecular weight of 344.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 18411913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).