ethyl [2-(trifluoromethyl)phenyl]methanesulfonate

C10H11F3O3S — CID 159838378

IUPACethyl [2-(trifluoromethyl)phenyl]methanesulfonate
SMILESCCOS(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-2-16-17(14,15)7-8-5-3-4-6-9(8)10(11,12)13/h3-6H,2,7H2,1H3
InChIKeyUWMWDSZOGLPQHR-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.57
Rot. Bonds4

About ethyl [2-(trifluoromethyl)phenyl]methanesulfonate

ethyl [2-(trifluoromethyl)phenyl]methanesulfonate (PubChem CID 159838378) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is ethyl [2-(trifluoromethyl)phenyl]methanesulfonate.

Molecular Properties

Compound Nameethyl [2-(trifluoromethyl)phenyl]methanesulfonate
PubChem CID159838378
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Nameethyl [2-(trifluoromethyl)phenyl]methanesulfonate
SMILESCCOS(=O)(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c1-2-16-17(14,15)7-8-5-3-4-6-9(8)10(11,12)13/h3-6H,2,7H2,1H3
InChIKeyUWMWDSZOGLPQHR-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl [2-(trifluoromethyl)phenyl]methanesulfonate 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

[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
[2-(trifluoromethyl)phenyl]sulfonyloxymethyl 2-(trifluoromethyl)benzenesulfonate
CID 87942465
ethyl 2-[4-(trifluoromethyl)-3-pyridinyl]ethanesulfonate
CID 156696090
[2-(trifluoromethyl)phenyl] (2-fluorophenyl)methanesulfonate
CID 52873031
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
N-ethoxy-1-[2-(trifluoromethyl)phenyl]methanamine
CID 115279415
N-(2-aminoethyl)-1-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 120998849
ethane;bis(1-(fluoromethyl)-2-(trifluoromethyl)benzene)
CID 145008249
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
4-methyl-N-[methyl-oxo-[[2-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]benzenesulfonamide
CID 162396758
5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine
CID 122157804
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547

Frequently Asked Questions

What is the IUPAC name of ethyl [2-(trifluoromethyl)phenyl]methanesulfonate?
The IUPAC name of ethyl [2-(trifluoromethyl)phenyl]methanesulfonate (CID 159838378) is ethyl [2-(trifluoromethyl)phenyl]methanesulfonate.
What is the SMILES notation for ethyl [2-(trifluoromethyl)phenyl]methanesulfonate?
The canonical SMILES for ethyl [2-(trifluoromethyl)phenyl]methanesulfonate is CCOS(=O)(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of ethyl [2-(trifluoromethyl)phenyl]methanesulfonate?
The InChIKey is UWMWDSZOGLPQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c1-2-16-17(14,15)7-8-5-3-4-6-9(8)10(11,12)13/h3-6H,2,7H2,1H3.
What are the key properties of ethyl [2-(trifluoromethyl)phenyl]methanesulfonate?
ethyl [2-(trifluoromethyl)phenyl]methanesulfonate has a molecular weight of 268.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-(trifluoromethyl)phenyl]methanesulfonate is sourced from PubChem (CID 159838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).