butan-2-yl trifluoromethanesulfonate

C5H9F3O3S — CID 71400964

IUPACbutan-2-yl trifluoromethanesulfonate
SMILESCCC(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h4H,3H2,1-2H3
InChIKeyDNRDXSLVCZJRKI-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.65
Rot. Bonds3

About butan-2-yl trifluoromethanesulfonate

butan-2-yl trifluoromethanesulfonate (PubChem CID 71400964) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is butan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namebutan-2-yl trifluoromethanesulfonate
PubChem CID71400964
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Namebutan-2-yl trifluoromethanesulfonate
SMILESCCC(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h4H,3H2,1-2H3
InChIKeyDNRDXSLVCZJRKI-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Butyl Trifluoromethanesulfonate
CID 10921660
1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
1-Methylethyl 1,1,1-trifluoromethanesulfonate
CID 10877967
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
Cyclopropyl trifluoromethanesulfonate
CID 13410806
Propyl triflate
CID 10965343
Methanesulfonic acid, trifluoro-, 2-methylpropyl ester
CID 639197
1,1,1,3,3,3-Hexafluoroisopropyl Trifluoromethanesulfonate
CID 2775011
3,3,3-Trifluoropropyl methanesulfonate
CID 25210501
1,3-Difluoropropan-2-yl trifluoromethanesulfonate
CID 57115456
1, 1, 1-Trifluoropropan-2-yl trifluoromethanesulfonatc
CID 57445280
2,2-Difluoropropyl 1,1,1-trifluoromethanesulfonate
CID 58747012

Frequently Asked Questions

What is the IUPAC name of butan-2-yl trifluoromethanesulfonate?
The IUPAC name of butan-2-yl trifluoromethanesulfonate (CID 71400964) is butan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for butan-2-yl trifluoromethanesulfonate?
The canonical SMILES for butan-2-yl trifluoromethanesulfonate is CCC(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl trifluoromethanesulfonate?
The InChIKey is DNRDXSLVCZJRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h4H,3H2,1-2H3.
What are the key properties of butan-2-yl trifluoromethanesulfonate?
butan-2-yl trifluoromethanesulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 71400964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).