(1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate

C6H11F3O3S — CID 164837318

IUPAC(1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-4(2)5(6(7,8)9)12-13(3,10)11/h4-5H,1-3H3
InChIKeyJDAGBQWKKOMPEB-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.55
Rot. Bonds3

About (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate

(1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate (PubChem CID 164837318) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate
PubChem CID164837318
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Name(1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-4(2)5(6(7,8)9)12-13(3,10)11/h4-5H,1-3H3
InChIKeyJDAGBQWKKOMPEB-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate?
The IUPAC name of (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate (CID 164837318) is (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate.
What is the SMILES notation for (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate?
The canonical SMILES for (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate is CC(C)C(OS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate?
The InChIKey is JDAGBQWKKOMPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-4(2)5(6(7,8)9)12-13(3,10)11/h4-5H,1-3H3.
What are the key properties of (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate?
(1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-methylbutan-2-yl) methanesulfonate is sourced from PubChem (CID 164837318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).