[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate

C10H8F4O3S — CID 118593226

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F4O3S/c1-6(2)18(15,16)17-7-3-4-9(11)8(5-7)10(12,13)14/h3-5H,1H2,2H3
InChIKeyLEZYPTMIILFQDP-UHFFFAOYSA-N
MW284.23 g/mol
LogP3.09
Rot. Bonds3

About [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate

[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate (PubChem CID 118593226) has the molecular formula C10H8F4O3S and a molecular weight of 284.23 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate
PubChem CID118593226
Molecular FormulaC10H8F4O3S
Molecular Weight284.23 g/mol
Exact Mass284.01
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate
SMILESC=C(C)S(=O)(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F4O3S/c1-6(2)18(15,16)17-7-3-4-9(11)8(5-7)10(12,13)14/h3-5H,1H2,2H3
InChIKeyLEZYPTMIILFQDP-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate 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

[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate
CID 118593222
(3,4-difluorophenyl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746589
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 118593314
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 115780906
[4-fluoro-3-(trifluoromethyl)phenyl] dimethyl phosphate
CID 118589716
[4-fluoro-3-(trifluoromethyl)phenyl] (E)-6-oxohept-3-enoate
CID 118592802
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
[4-fluoro-3-(trifluoromethyl)phenoxy]-methoxycarbonyl-oxophosphanium
CID 130463796
2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanoyl chloride
CID 14391759
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methylpropanoic acid
CID 102746826
bis[4-fluoro-3-(trifluoromethyl)phenyl] heptanedioate
CID 118593253
[4-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroethyl carbonate
CID 118593360

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate (CID 118593226) is [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate is C=C(C)S(=O)(=O)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate?
The InChIKey is LEZYPTMIILFQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3S/c1-6(2)18(15,16)17-7-3-4-9(11)8(5-7)10(12,13)14/h3-5H,1H2,2H3.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate?
[4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate has a molecular weight of 284.23 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl] prop-1-ene-2-sulfonate is sourced from PubChem (CID 118593226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).