3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid

C10H9F3O4S — CID 87564879

IUPAC3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)c(CC2CO2)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)9-2-1-8(18(14,15)16)4-6(9)3-7-5-17-7/h1-2,4,7H,3,5H2,(H,14,15,16)
InChIKeyXPSZEHSGSFPGIY-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.89
Rot. Bonds3

About 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid

3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 87564879) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID87564879
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)c(CC2CO2)c1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)9-2-1-8(18(14,15)16)4-6(9)3-7-5-17-7/h1-2,4,7H,3,5H2,(H,14,15,16)
InChIKeyXPSZEHSGSFPGIY-UHFFFAOYSA-N
XLogP1.89
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonyl chloride
CID 22460764
2-Fluoro-3-[3-[2,2,3,3,4,4-hexafluoro-4-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)butoxy]propyl]-4-methylbenzenesulfonic acid
CID 53848065
4-Methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid
CID 57275483
4-[12-(Trifluoromethoxy)dodecyl]benzenesulfonic acid
CID 59366612
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
2,4-Difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564325
2,4-Difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564814
2,4-difluoro-3-[[(2S)-oxiran-2-yl]methyl]benzenesulfonic acid
CID 87564815
2-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564840
4-Fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564849
2-Methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid
CID 141321142
4-(3,3-Difluoro-4-hydroxybutyl)benzenesulfonic acid
CID 146316742

Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid (CID 87564879) is 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C(F)(F)F)c(CC2CO2)c1.
What is the InChIKey of 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is XPSZEHSGSFPGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)9-2-1-8(18(14,15)16)4-6(9)3-7-5-17-7/h1-2,4,7H,3,5H2,(H,14,15,16).
What are the key properties of 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 282.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 87564879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).