[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate

C16H15F3O4S — CID 11337339

IUPAC[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3O4S/c1-11-5-7-14(8-6-11)24(21,22)23-10-15(20)12-3-2-4-13(9-12)16(17,18)19/h2-9,15,20H,10H2,1H3
InChIKeyGVJVWESRWHLKBD-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.45
Rot. Bonds5

About [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate

[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate (PubChem CID 11337339) has the molecular formula C16H15F3O4S and a molecular weight of 360.35 g/mol. Its IUPAC name is [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
PubChem CID11337339
Molecular FormulaC16H15F3O4S
Molecular Weight360.35 g/mol
Exact Mass360.06
IUPAC Name[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H15F3O4S/c1-11-5-7-14(8-6-11)24(21,22)23-10-15(20)12-3-2-4-13(9-12)16(17,18)19/h2-9,15,20H,10H2,1H3
InChIKeyGVJVWESRWHLKBD-UHFFFAOYSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate (CID 11337339) is [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
The InChIKey is GVJVWESRWHLKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4S/c1-11-5-7-14(8-6-11)24(21,22)23-10-15(20)12-3-2-4-13(9-12)16(17,18)19/h2-9,15,20H,10H2,1H3.
What are the key properties of [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate?
[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate has a molecular weight of 360.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11337339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).