ethylsulfanyl trifluoromethanesulfonate

C3H5F3O3S2 — CID 12963239

IUPACethylsulfanyl trifluoromethanesulfonate
SMILESCCSOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O3S2/c1-2-10-9-11(7,8)3(4,5)6/h2H2,1H3
InChIKeyUXDZVULEYBQGRZ-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.52
Rot. Bonds3

About ethylsulfanyl trifluoromethanesulfonate

ethylsulfanyl trifluoromethanesulfonate (PubChem CID 12963239) has the molecular formula C3H5F3O3S2 and a molecular weight of 210.20 g/mol. Its IUPAC name is ethylsulfanyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameethylsulfanyl trifluoromethanesulfonate
PubChem CID12963239
Molecular FormulaC3H5F3O3S2
Molecular Weight210.20 g/mol
Exact Mass209.96
IUPAC Nameethylsulfanyl trifluoromethanesulfonate
SMILESCCSOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O3S2/c1-2-10-9-11(7,8)3(4,5)6/h2H2,1H3
InChIKeyUXDZVULEYBQGRZ-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanyl trifluoromethanesulfonate?
The IUPAC name of ethylsulfanyl trifluoromethanesulfonate (CID 12963239) is ethylsulfanyl trifluoromethanesulfonate.
What is the SMILES notation for ethylsulfanyl trifluoromethanesulfonate?
The canonical SMILES for ethylsulfanyl trifluoromethanesulfonate is CCSOS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethylsulfanyl trifluoromethanesulfonate?
The InChIKey is UXDZVULEYBQGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3S2/c1-2-10-9-11(7,8)3(4,5)6/h2H2,1H3.
What are the key properties of ethylsulfanyl trifluoromethanesulfonate?
ethylsulfanyl trifluoromethanesulfonate has a molecular weight of 210.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanyl trifluoromethanesulfonate is sourced from PubChem (CID 12963239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).