[4-(trifluoromethoxy)phenyl] sulfite

C7H4F3O4S- — CID 68538946

IUPAC[4-(trifluoromethoxy)phenyl] sulfite
SMILESO=S([O-])Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C7H5F3O4S/c8-7(9,10)13-5-1-3-6(4-2-5)14-15(11)12/h1-4H,(H,11,12)/p-1
InChIKeyPTKOMWJFBBWMIC-UHFFFAOYSA-M
MW241.17 g/mol
LogP1.76
Rot. Bonds3

About [4-(trifluoromethoxy)phenyl] sulfite

[4-(trifluoromethoxy)phenyl] sulfite (PubChem CID 68538946) has the molecular formula C7H4F3O4S- and a molecular weight of 241.17 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] sulfite.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] sulfite
PubChem CID68538946
Molecular FormulaC7H4F3O4S-
Molecular Weight241.17 g/mol
Exact Mass240.98
IUPAC Name[4-(trifluoromethoxy)phenyl] sulfite
SMILESO=S([O-])Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C7H5F3O4S/c8-7(9,10)13-5-1-3-6(4-2-5)14-15(11)12/h1-4H,(H,11,12)/p-1
InChIKeyPTKOMWJFBBWMIC-UHFFFAOYSA-M
XLogP1.76
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethoxy)phenyl] sulfite 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-(trifluoromethoxy)phenyl] methanesulfinate
CID 59940002
phenyl sulfite
CID 14972829
potassium phenyl sulfite
CID 162337240
sodium phenyl sulfite
CID 68748465
tris[4-(trifluoromethoxy)phenyl] phosphate
CID 169101115
sodium;azane;hydride;phenyl sulfite
CID 174915825
trifluoromethoxybenzene
CID 157402708
N-fluoro-4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]sulfonylbenzenesulfonamide
CID 57337680
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
[4-(trifluoromethoxy)phenyl]phosphane;hydrochloride
CID 171933025
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] sulfite?
The IUPAC name of [4-(trifluoromethoxy)phenyl] sulfite (CID 68538946) is [4-(trifluoromethoxy)phenyl] sulfite.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] sulfite?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] sulfite is O=S([O-])Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] sulfite?
The InChIKey is PTKOMWJFBBWMIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5F3O4S/c8-7(9,10)13-5-1-3-6(4-2-5)14-15(11)12/h1-4H,(H,11,12)/p-1.
What are the key properties of [4-(trifluoromethoxy)phenyl] sulfite?
[4-(trifluoromethoxy)phenyl] sulfite has a molecular weight of 241.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] sulfite is sourced from PubChem (CID 68538946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).