butyl 2,2,2-trifluoroethanesulfonate

C6H11F3O3S — CID 21340313

IUPACbutyl 2,2,2-trifluoroethanesulfonate
SMILESCCCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-2-3-4-12-13(10,11)5-6(7,8)9/h2-5H2,1H3
InChIKeyIQDGNTUROHOEOY-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.70
Rot. Bonds5

About butyl 2,2,2-trifluoroethanesulfonate

butyl 2,2,2-trifluoroethanesulfonate (PubChem CID 21340313) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is butyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namebutyl 2,2,2-trifluoroethanesulfonate
PubChem CID21340313
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Namebutyl 2,2,2-trifluoroethanesulfonate
SMILESCCCCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-2-3-4-12-13(10,11)5-6(7,8)9/h2-5H2,1H3
InChIKeyIQDGNTUROHOEOY-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of butyl 2,2,2-trifluoroethanesulfonate (CID 21340313) is butyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for butyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for butyl 2,2,2-trifluoroethanesulfonate is CCCCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of butyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is IQDGNTUROHOEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-2-3-4-12-13(10,11)5-6(7,8)9/h2-5H2,1H3.
What are the key properties of butyl 2,2,2-trifluoroethanesulfonate?
butyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 21340313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).