3-ethylsulfanylpropyl trifluoromethanesulfonate

C6H11F3O3S2 — CID 127013585

IUPAC3-ethylsulfanylpropyl trifluoromethanesulfonate
SMILESCCSCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S2/c1-2-13-5-3-4-12-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyRWPTZHOZLCSNRG-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.00
Rot. Bonds6

About 3-ethylsulfanylpropyl trifluoromethanesulfonate

3-ethylsulfanylpropyl trifluoromethanesulfonate (PubChem CID 127013585) has the molecular formula C6H11F3O3S2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-ethylsulfanylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-ethylsulfanylpropyl trifluoromethanesulfonate
PubChem CID127013585
Molecular FormulaC6H11F3O3S2
Molecular Weight252.28 g/mol
Exact Mass252.01
IUPAC Name3-ethylsulfanylpropyl trifluoromethanesulfonate
SMILESCCSCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S2/c1-2-13-5-3-4-12-14(10,11)6(7,8)9/h2-5H2,1H3
InChIKeyRWPTZHOZLCSNRG-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-ethylsulfanylpropyl trifluoromethanesulfonate?
The IUPAC name of 3-ethylsulfanylpropyl trifluoromethanesulfonate (CID 127013585) is 3-ethylsulfanylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-ethylsulfanylpropyl trifluoromethanesulfonate?
The canonical SMILES for 3-ethylsulfanylpropyl trifluoromethanesulfonate is CCSCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-ethylsulfanylpropyl trifluoromethanesulfonate?
The InChIKey is RWPTZHOZLCSNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S2/c1-2-13-5-3-4-12-14(10,11)6(7,8)9/h2-5H2,1H3.
What are the key properties of 3-ethylsulfanylpropyl trifluoromethanesulfonate?
3-ethylsulfanylpropyl trifluoromethanesulfonate has a molecular weight of 252.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 127013585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).