2-(2,6-difluorophenyl)ethyl benzenesulfonate

C14H12F2O3S — CID 171904796

IUPAC2-(2,6-difluorophenyl)ethyl benzenesulfonate
SMILESO=S(=O)(OCCc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C14H12F2O3S/c15-13-7-4-8-14(16)12(13)9-10-19-20(17,18)11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyQUDUVTVLYIADFL-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.91
Rot. Bonds5

About 2-(2,6-difluorophenyl)ethyl benzenesulfonate

2-(2,6-difluorophenyl)ethyl benzenesulfonate (PubChem CID 171904796) has the molecular formula C14H12F2O3S and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)ethyl benzenesulfonate.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)ethyl benzenesulfonate
PubChem CID171904796
Molecular FormulaC14H12F2O3S
Molecular Weight298.31 g/mol
Exact Mass298.05
IUPAC Name2-(2,6-difluorophenyl)ethyl benzenesulfonate
SMILESO=S(=O)(OCCc1c(F)cccc1F)c1ccccc1
InChIInChI=1S/C14H12F2O3S/c15-13-7-4-8-14(16)12(13)9-10-19-20(17,18)11-5-2-1-3-6-11/h1-8H,9-10H2
InChIKeyQUDUVTVLYIADFL-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,6-difluorophenyl)ethyl benzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

1H,1H,7H-Dodecafluoroheptyl toluene-4-sulphonate
CID 562853
Benzyl tosylate
CID 160558
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10526660
2,3,4,5,6-Pentafluoro-benzenesulfonic acid 4-sulfamoyl-benzyl ester
CID 10788101
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4-methylbenzene-1-sulfonate
CID 299932
Phenethyl tosylate
CID 20522
2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 4-methylbenzene-1-sulfonate
CID 12033153
3,3,4,4,5,5,6,6,6-Nonafluorohexyl 4-methylbenzene-1-sulfonate
CID 86642966
(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
1h,1h-Perfluorohexyl p-toluenesulfonate
CID 2782407
2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl 4-methylbenzene-1-sulfonate
CID 4983457

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)ethyl benzenesulfonate?
The IUPAC name of 2-(2,6-difluorophenyl)ethyl benzenesulfonate (CID 171904796) is 2-(2,6-difluorophenyl)ethyl benzenesulfonate.
What is the SMILES notation for 2-(2,6-difluorophenyl)ethyl benzenesulfonate?
The canonical SMILES for 2-(2,6-difluorophenyl)ethyl benzenesulfonate is O=S(=O)(OCCc1c(F)cccc1F)c1ccccc1.
What is the InChIKey of 2-(2,6-difluorophenyl)ethyl benzenesulfonate?
The InChIKey is QUDUVTVLYIADFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2O3S/c15-13-7-4-8-14(16)12(13)9-10-19-20(17,18)11-5-2-1-3-6-11/h1-8H,9-10H2.
What are the key properties of 2-(2,6-difluorophenyl)ethyl benzenesulfonate?
2-(2,6-difluorophenyl)ethyl benzenesulfonate has a molecular weight of 298.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)ethyl benzenesulfonate is sourced from PubChem (CID 171904796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).