(2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate

C14H10ClF3O3S — CID 3105327

IUPAC(2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(OC(c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClF3O3S/c15-11-6-8-12(9-7-11)22(19,20)21-13(14(16,17)18)10-4-2-1-3-5-10/h1-9,13H
InChIKeyOCZWIBLCFUMWKY-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.35
Rot. Bonds4

About (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate

(2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate (PubChem CID 3105327) has the molecular formula C14H10ClF3O3S and a molecular weight of 350.75 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate
PubChem CID3105327
Molecular FormulaC14H10ClF3O3S
Molecular Weight350.75 g/mol
Exact Mass350.00
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate
SMILESO=S(=O)(OC(c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClF3O3S/c15-11-6-8-12(9-7-11)22(19,20)21-13(14(16,17)18)10-4-2-1-3-5-10/h1-9,13H
InChIKeyOCZWIBLCFUMWKY-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.35
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 (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate (CID 3105327) is (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate is O=S(=O)(OC(c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate?
The InChIKey is OCZWIBLCFUMWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3O3S/c15-11-6-8-12(9-7-11)22(19,20)21-13(14(16,17)18)10-4-2-1-3-5-10/h1-9,13H.
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate?
(2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate has a molecular weight of 350.75 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) 4-chlorobenzenesulfonate is sourced from PubChem (CID 3105327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).