thiophen-2-ylmethyl trifluoromethanesulfonate

C6H5F3O3S2 — CID 106509990

IUPACthiophen-2-ylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cccs1)C(F)(F)F
InChIInChI=1S/C6H5F3O3S2/c7-6(8,9)14(10,11)12-4-5-2-1-3-13-5/h1-3H,4H2
InChIKeyZAKCVCNLUYYPAY-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.11
Rot. Bonds3

About thiophen-2-ylmethyl trifluoromethanesulfonate

thiophen-2-ylmethyl trifluoromethanesulfonate (PubChem CID 106509990) has the molecular formula C6H5F3O3S2 and a molecular weight of 246.23 g/mol. Its IUPAC name is thiophen-2-ylmethyl trifluoromethanesulfonate.

Molecular Properties

Compound Namethiophen-2-ylmethyl trifluoromethanesulfonate
PubChem CID106509990
Molecular FormulaC6H5F3O3S2
Molecular Weight246.23 g/mol
Exact Mass245.96
IUPAC Namethiophen-2-ylmethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCc1cccs1)C(F)(F)F
InChIInChI=1S/C6H5F3O3S2/c7-6(8,9)14(10,11)12-4-5-2-1-3-13-5/h1-3H,4H2
InChIKeyZAKCVCNLUYYPAY-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl trifluoromethanesulfonate?
The IUPAC name of thiophen-2-ylmethyl trifluoromethanesulfonate (CID 106509990) is thiophen-2-ylmethyl trifluoromethanesulfonate.
What is the SMILES notation for thiophen-2-ylmethyl trifluoromethanesulfonate?
The canonical SMILES for thiophen-2-ylmethyl trifluoromethanesulfonate is O=S(=O)(OCc1cccs1)C(F)(F)F.
What is the InChIKey of thiophen-2-ylmethyl trifluoromethanesulfonate?
The InChIKey is ZAKCVCNLUYYPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O3S2/c7-6(8,9)14(10,11)12-4-5-2-1-3-13-5/h1-3H,4H2.
What are the key properties of thiophen-2-ylmethyl trifluoromethanesulfonate?
thiophen-2-ylmethyl trifluoromethanesulfonate has a molecular weight of 246.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl trifluoromethanesulfonate is sourced from PubChem (CID 106509990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).