[dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C10H13F3O3S2 — CID 57271885

IUPAC[dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(C)(C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H13F3O3S2/c1-8-4-6-9(7-5-8)17(2,3)16-18(14,15)10(11,12)13/h4-7H,1-3H3
InChIKeyHSRLNWUWAVGQAF-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.20
Rot. Bonds3

About [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57271885) has the molecular formula C10H13F3O3S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57271885
Molecular FormulaC10H13F3O3S2
Molecular Weight302.34 g/mol
Exact Mass302.03
IUPAC Name[dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccc(S(C)(C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H13F3O3S2/c1-8-4-6-9(7-5-8)17(2,3)16-18(14,15)10(11,12)13/h4-7H,1-3H3
InChIKeyHSRLNWUWAVGQAF-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 57271885) is [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccc(S(C)(C)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is HSRLNWUWAVGQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3S2/c1-8-4-6-9(7-5-8)17(2,3)16-18(14,15)10(11,12)13/h4-7H,1-3H3.
What are the key properties of [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 302.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57271885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).