trifluoromethyl butane-1-sulfonate

C5H9F3O3S — CID 87163996

IUPACtrifluoromethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-3-4-12(9,10)11-5(6,7)8/h2-4H2,1H3
InChIKeyIVPKJMMGKTWBSY-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.65
Rot. Bonds4

About trifluoromethyl butane-1-sulfonate

trifluoromethyl butane-1-sulfonate (PubChem CID 87163996) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is trifluoromethyl butane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl butane-1-sulfonate
PubChem CID87163996
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Nametrifluoromethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-2-3-4-12(9,10)11-5(6,7)8/h2-4H2,1H3
InChIKeyIVPKJMMGKTWBSY-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate
CID 175529337
trifluoromethyl 2-fluoroethanesulfonate
CID 175574783
1,1,2,2,2-pentafluoroethyl pentane-1-sulfonate;tetraethylazanium
CID 175529336
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
propyl butane-1-sulfonate
CID 12843900
1-(2,2,2-trifluoroethylsulfonyl)butane
CID 13096090
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
CID 134583948
butane-1-sulfonamide;trifluoromethanesulfonamide
CID 87836175
fluoro octane-1-sulfonate;zirconium
CID 175196316
[(E)-prop-1-enyl] butane-1-sulfonate
CID 90961411
[ethyl(dimethyl)silyl] butane-1-sulfonate
CID 91419069
potassium;fluoro nonane-1-sulfonate;hydride
CID 175529463

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl butane-1-sulfonate?
The IUPAC name of trifluoromethyl butane-1-sulfonate (CID 87163996) is trifluoromethyl butane-1-sulfonate.
What is the SMILES notation for trifluoromethyl butane-1-sulfonate?
The canonical SMILES for trifluoromethyl butane-1-sulfonate is CCCCS(=O)(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl butane-1-sulfonate?
The InChIKey is IVPKJMMGKTWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-2-3-4-12(9,10)11-5(6,7)8/h2-4H2,1H3.
What are the key properties of trifluoromethyl butane-1-sulfonate?
trifluoromethyl butane-1-sulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl butane-1-sulfonate is sourced from PubChem (CID 87163996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).