2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid

C10H9F3O4S — CID 141321142

IUPAC2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc(C2CO2)c1C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c1-5-8(18(14,15)16)3-2-6(7-4-17-7)9(5)10(11,12)13/h2-3,7H,4H2,1H3,(H,14,15,16)
InChIKeyMLSLCXUHDQNOBY-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.33
Rot. Bonds2

About 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid

2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 141321142) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID141321142
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid
SMILESCc1c(S(=O)(=O)O)ccc(C2CO2)c1C(F)(F)F
InChIInChI=1S/C10H9F3O4S/c1-5-8(18(14,15)16)3-2-6(7-4-17-7)9(5)10(11,12)13/h2-3,7H,4H2,1H3,(H,14,15,16)
InChIKeyMLSLCXUHDQNOBY-UHFFFAOYSA-N
XLogP2.33
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.33
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

[(2R,3S)-3-[3-(trifluoromethyl)phenyl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 134881047
2-(Methoxymethyl)-6-(trifluoromethyl)benzenesulfonic acid
CID 22910414
Propan-2-yl 2-(methoxymethyl)-6-(trifluoromethyl)benzenesulfonate
CID 22910473
2-(Methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 69184757
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
2-[1-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131268
2-[1-[2-(2-Fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 87131346
2-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564840
3-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564879
4-Methyl-3-[1-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonyl chloride
CID 88053872
5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride
CID 88515424
3-Fluoro-2-methyl-4-(oxiran-2-yl)benzenesulfonic acid
CID 141321139

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid (CID 141321142) is 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid is Cc1c(S(=O)(=O)O)ccc(C2CO2)c1C(F)(F)F.
What is the InChIKey of 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is MLSLCXUHDQNOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-5-8(18(14,15)16)3-2-6(7-4-17-7)9(5)10(11,12)13/h2-3,7H,4H2,1H3,(H,14,15,16).
What are the key properties of 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid?
2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 282.24 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxiran-2-yl)-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 141321142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).