[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate

C6H8F6O3S — CID 86661654

IUPAC[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O3S/c1-4(5(7,8)9,6(10,11)12)3-15-16(2,13)14/h3H2,1-2H3
InChIKeyPECRWPZXYKSQLK-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.09
Rot. Bonds3

About [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate

[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate (PubChem CID 86661654) has the molecular formula C6H8F6O3S and a molecular weight of 274.18 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate
PubChem CID86661654
Molecular FormulaC6H8F6O3S
Molecular Weight274.18 g/mol
Exact Mass274.01
IUPAC Name[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H8F6O3S/c1-4(5(7,8)9,6(10,11)12)3-15-16(2,13)14/h3H2,1-2H3
InChIKeyPECRWPZXYKSQLK-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate?
The IUPAC name of [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate (CID 86661654) is [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate.
What is the SMILES notation for [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate?
The canonical SMILES for [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate is CC(COS(C)(=O)=O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate?
The InChIKey is PECRWPZXYKSQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O3S/c1-4(5(7,8)9,6(10,11)12)3-15-16(2,13)14/h3H2,1-2H3.
What are the key properties of [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate?
[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate has a molecular weight of 274.18 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl] methanesulfonate is sourced from PubChem (CID 86661654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).