4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid

C11H11F3O4S — CID 87113934

IUPAC4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2(C(F)(F)F)CO2)c1
InChIInChI=1S/C11H11F3O4S/c1-7-2-3-9(19(15,16)17)8(4-7)5-10(6-18-10)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyKCHKSIWWGKOOMF-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.12
Rot. Bonds3

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

4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid (PubChem CID 87113934) has the molecular formula C11H11F3O4S and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
PubChem CID87113934
Molecular FormulaC11H11F3O4S
Molecular Weight296.27 g/mol
Exact Mass296.03
IUPAC Name4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(CC2(C(F)(F)F)CO2)c1
InChIInChI=1S/C11H11F3O4S/c1-7-2-3-9(19(15,16)17)8(4-7)5-10(6-18-10)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyKCHKSIWWGKOOMF-UHFFFAOYSA-N
XLogP2.12
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.12
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-2-[2-[2-(5-methyl-2-sulfophenyl)ethoxy]ethyl]benzenesulfonic acid
CID 87271451
2-[(2S)-1-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-4-methylbenzenesulfonic acid
CID 18393321
3-(Trifluoromethyl)phenethyl tosylate
CID 18411885
2-[2-[2,2-Difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 54014899
2-[(2R)-3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethoxy]ethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
CID 54052625
4-[12-(Trifluoromethoxy)dodecyl]benzenesulfonic acid
CID 59366612
1-[3-(Trifluoromethyl)phenyl]propan-2-yl 4-methylbenzenesulfonate
CID 60170296
2-[1-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131268
2-[2-(2-Fluoroethoxy)ethyl]-4-methylbenzenesulfonic acid
CID 87131269
2-[2-[2-(2-Fluoroethoxy)ethoxy]ethyl]-4-methylbenzenesulfonic acid
CID 87131347
2-(Oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
CID 87564840
4-Fluoro-2-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564849

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid (CID 87113934) is 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(CC2(C(F)(F)F)CO2)c1.
What is the InChIKey of 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid?
The InChIKey is KCHKSIWWGKOOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4S/c1-7-2-3-9(19(15,16)17)8(4-7)5-10(6-18-10)11(12,13)14/h2-4H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid?
4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid has a molecular weight of 296.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid is sourced from PubChem (CID 87113934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).