3-methylbutan-2-yl trifluoromethanesulfonate

C6H11F3O3S — CID 89440805

IUPAC3-methylbutan-2-yl trifluoromethanesulfonate
SMILESCC(C)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-4(2)5(3)12-13(10,11)6(7,8)9/h4-5H,1-3H3
InChIKeyQDHTUSQALBCRCZ-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.90
Rot. Bonds3

About 3-methylbutan-2-yl trifluoromethanesulfonate

3-methylbutan-2-yl trifluoromethanesulfonate (PubChem CID 89440805) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 3-methylbutan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methylbutan-2-yl trifluoromethanesulfonate
PubChem CID89440805
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name3-methylbutan-2-yl trifluoromethanesulfonate
SMILESCC(C)C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-4(2)5(3)12-13(10,11)6(7,8)9/h4-5H,1-3H3
InChIKeyQDHTUSQALBCRCZ-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.90
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

1-Methylethyl 1,1,1-trifluoromethanesulfonate
CID 10877967
Methanesulfonic acid, trifluoro-, 2-methylpropyl ester
CID 639197
1-Cyclopropyl-2,2,2-trifluoroethyl methanesulfonate
CID 89765477
Butan-2-yl trifluoromethanesulfonate
CID 71400964
2-Methylbutyl trifluoromethanesulfonate
CID 13352147
Pentan-3-yl trifluoromethanesulfonate
CID 59219366
3,3-Dimethylbutan-2-yl trifluoromethanesulfonate
CID 59590860
4,4,4-Trifluoro-3-methylbutyl methanesulfonate
CID 59707008
Trifluoromethanesulfonic acid isopentyl ester
CID 86161690
[(2S)-4,4-difluoro-2-methylbutyl] methanesulfonate
CID 88581100
[(2R)-butan-2-yl] trifluoromethanesulfonate
CID 89257082
3-Methylbutan-2-yl 2,2,2-trifluoroethanesulfonate
CID 89440088

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl trifluoromethanesulfonate?
The IUPAC name of 3-methylbutan-2-yl trifluoromethanesulfonate (CID 89440805) is 3-methylbutan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 3-methylbutan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 3-methylbutan-2-yl trifluoromethanesulfonate is CC(C)C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methylbutan-2-yl trifluoromethanesulfonate?
The InChIKey is QDHTUSQALBCRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-4(2)5(3)12-13(10,11)6(7,8)9/h4-5H,1-3H3.
What are the key properties of 3-methylbutan-2-yl trifluoromethanesulfonate?
3-methylbutan-2-yl trifluoromethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 89440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).