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

C10H9F3O4S — CID 87564840

IUPAC2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)cc1CC1CO1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)7-1-2-9(18(14,15)16)6(3-7)4-8-5-17-8/h1-3,8H,4-5H2,(H,14,15,16)
InChIKeySGSZMNGSHOCOPD-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.89
Rot. Bonds3

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

2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid (PubChem CID 87564840) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
PubChem CID87564840
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(C(F)(F)F)cc1CC1CO1
InChIInChI=1S/C10H9F3O4S/c11-10(12,13)7-1-2-9(18(14,15)16)6(3-7)4-8-5-17-8/h1-3,8H,4-5H2,(H,14,15,16)
InChIKeySGSZMNGSHOCOPD-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

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
4-Methyl-2-[[2-(trifluoromethyl)oxiran-2-yl]methyl]benzenesulfonic acid
CID 87113934
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
2,4-Difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564325
2,4-Difluoro-3-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564814

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid (CID 87564840) is 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(C(F)(F)F)cc1CC1CO1.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is SGSZMNGSHOCOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c11-10(12,13)7-1-2-9(18(14,15)16)6(3-7)4-8-5-17-8/h1-3,8H,4-5H2,(H,14,15,16).
What are the key properties of 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid?
2-(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 2-(oxiran-2-ylmethyl)-4-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 87564840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).