3-methylsulfanylpropyl trifluoromethanesulfonate

C5H9F3O3S2 — CID 131111919

IUPAC3-methylsulfanylpropyl trifluoromethanesulfonate
SMILESCSCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S2/c1-12-4-2-3-11-13(9,10)5(6,7)8/h2-4H2,1H3
InChIKeyZTBISPDNZKVSJU-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.61
Rot. Bonds5

About 3-methylsulfanylpropyl trifluoromethanesulfonate

3-methylsulfanylpropyl trifluoromethanesulfonate (PubChem CID 131111919) has the molecular formula C5H9F3O3S2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-methylsulfanylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methylsulfanylpropyl trifluoromethanesulfonate
PubChem CID131111919
Molecular FormulaC5H9F3O3S2
Molecular Weight238.25 g/mol
Exact Mass237.99
IUPAC Name3-methylsulfanylpropyl trifluoromethanesulfonate
SMILESCSCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S2/c1-12-4-2-3-11-13(9,10)5(6,7)8/h2-4H2,1H3
InChIKeyZTBISPDNZKVSJU-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.61
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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Related Compounds

3-aminopropyl trifluoromethanesulfonate
CID 129180621
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
5-bromopentyl trifluoromethanesulfonate
CID 24975322
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757423
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
CID 106669365
hexyl trifluoromethanesulfonate;pyridine
CID 87250212
[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl] trifluoromethanesulfonate
CID 144792078
2-methylsulfanylethyl hydrogen sulfate
CID 59815369
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropyl trifluoromethanesulfonate?
The IUPAC name of 3-methylsulfanylpropyl trifluoromethanesulfonate (CID 131111919) is 3-methylsulfanylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-methylsulfanylpropyl trifluoromethanesulfonate?
The canonical SMILES for 3-methylsulfanylpropyl trifluoromethanesulfonate is CSCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methylsulfanylpropyl trifluoromethanesulfonate?
The InChIKey is ZTBISPDNZKVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S2/c1-12-4-2-3-11-13(9,10)5(6,7)8/h2-4H2,1H3.
What are the key properties of 3-methylsulfanylpropyl trifluoromethanesulfonate?
3-methylsulfanylpropyl trifluoromethanesulfonate has a molecular weight of 238.25 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 131111919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).