2-methylbutyl trifluoromethanesulfonate

C6H11F3O3S — CID 13352147

IUPAC2-methylbutyl trifluoromethanesulfonate
SMILESCCC(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-3-5(2)4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyAUASHVSBCKBGSW-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.90
Rot. Bonds4

About 2-methylbutyl trifluoromethanesulfonate

2-methylbutyl trifluoromethanesulfonate (PubChem CID 13352147) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is 2-methylbutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylbutyl trifluoromethanesulfonate
PubChem CID13352147
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name2-methylbutyl trifluoromethanesulfonate
SMILESCCC(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-3-5(2)4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyAUASHVSBCKBGSW-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

Analyze 2-methylbutyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butyl Trifluoromethanesulfonate
CID 10921660
2-Fluoro-2-methylpropyl trifluoromethanesulfonate
CID 12165534
Methanesulfonic acid, trifluoro-, 2-methylpropyl ester
CID 639197
(3,3-Difluorocyclobutyl)methyl methanesulfonate
CID 58223412
Butyl trifluoromethanesulfinate
CID 12024156
4,4,4-Trifluorobutyl methanesulfonate
CID 22725681
3,3-Difluoro-2,2-dimethylbutyl methanesulfonate
CID 125424359
[(2S)-2-methylpentyl] trifluoromethanesulfonate
CID 11009874
3,3-Dimethylbutyl trifluoromethanesulfonate
CID 11333771
2,2-Dimethylpropyl trifluoromethanesulfonate
CID 15696281
Cyclopropanemethanol, 2,2-difluoro-, 1-methanesulfonate
CID 58198163
3-(Trifluoromethyl)pentyl methanesulfonate
CID 59378427

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl trifluoromethanesulfonate?
The IUPAC name of 2-methylbutyl trifluoromethanesulfonate (CID 13352147) is 2-methylbutyl trifluoromethanesulfonate.
What is the SMILES notation for 2-methylbutyl trifluoromethanesulfonate?
The canonical SMILES for 2-methylbutyl trifluoromethanesulfonate is CCC(C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylbutyl trifluoromethanesulfonate?
The InChIKey is AUASHVSBCKBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-3-5(2)4-12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylbutyl trifluoromethanesulfonate?
2-methylbutyl trifluoromethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl trifluoromethanesulfonate is sourced from PubChem (CID 13352147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).