2-methylpropyl trifluoromethanesulfonate

C5H9F3O3S — CID 639197

IUPAC2-methylpropyl trifluoromethanesulfonate
SMILESCC(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-4(2)3-11-12(9,10)5(6,7)8/h4H,3H2,1-2H3
InChIKeyPNMMBTNXJSMDJJ-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.51
Rot. Bonds3

About 2-methylpropyl trifluoromethanesulfonate

2-methylpropyl trifluoromethanesulfonate (PubChem CID 639197) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is 2-methylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylpropyl trifluoromethanesulfonate
PubChem CID639197
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Name2-methylpropyl trifluoromethanesulfonate
SMILESCC(C)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-4(2)3-11-12(9,10)5(6,7)8/h4H,3H2,1-2H3
InChIKeyPNMMBTNXJSMDJJ-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
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

2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
CID 122633363
[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate
CID 58078761
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 166468774
2-methylpropyl sulfamate
CID 10219546
propan-2-yl trifluoromethanesulfonate
CID 10877967
lithium 2-methylpropyl sulfate
CID 158872210
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757423
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl trifluoromethanesulfonate?
The IUPAC name of 2-methylpropyl trifluoromethanesulfonate (CID 639197) is 2-methylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 2-methylpropyl trifluoromethanesulfonate?
The canonical SMILES for 2-methylpropyl trifluoromethanesulfonate is CC(C)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methylpropyl trifluoromethanesulfonate?
The InChIKey is PNMMBTNXJSMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-4(2)3-11-12(9,10)5(6,7)8/h4H,3H2,1-2H3.
What are the key properties of 2-methylpropyl trifluoromethanesulfonate?
2-methylpropyl trifluoromethanesulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 639197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).