[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate

C8H11F3O3S3 — CID 12025403

IUPAC[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccsc1S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3S3/c1-6-4-5-15-7(6)16(2,3)14-17(12,13)8(9,10)11/h4-5H,1-3H3
InChIKeyAGVLEEAWWFLCRZ-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.26
Rot. Bonds3

About [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate

[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 12025403) has the molecular formula C8H11F3O3S3 and a molecular weight of 308.37 g/mol. Its IUPAC name is [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID12025403
Molecular FormulaC8H11F3O3S3
Molecular Weight308.37 g/mol
Exact Mass307.98
IUPAC Name[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCc1ccsc1S(C)(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O3S3/c1-6-4-5-15-7(6)16(2,3)14-17(12,13)8(9,10)11/h4-5H,1-3H3
InChIKeyAGVLEEAWWFLCRZ-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 12025403) is [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate is Cc1ccsc1S(C)(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is AGVLEEAWWFLCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S3/c1-6-4-5-15-7(6)16(2,3)14-17(12,13)8(9,10)11/h4-5H,1-3H3.
What are the key properties of [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 308.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl-(3-methylthiophen-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 12025403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).