(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate

C10H16F6O3S — CID 163976086

IUPAC(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate
SMILESCCC(C(C)C)S(=O)(=O)OC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F6O3S/c1-5-7(6(2)3)20(17,18)19-8(4,9(11,12)13)10(14,15)16/h6-7H,5H2,1-4H3
InChIKeySUGLJIYRFCKZNM-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.65
Rot. Bonds5

About (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate

(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate (PubChem CID 163976086) has the molecular formula C10H16F6O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate.

Molecular Properties

Compound Name(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate
PubChem CID163976086
Molecular FormulaC10H16F6O3S
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate
SMILESCCC(C(C)C)S(=O)(=O)OC(C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F6O3S/c1-5-7(6(2)3)20(17,18)19-8(4,9(11,12)13)10(14,15)16/h6-7H,5H2,1-4H3
InChIKeySUGLJIYRFCKZNM-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.65
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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Related Compounds

(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
CID 87625622
3-fluoro-3,5-dimethylheptane
CID 123257807
(3R)-2-methylpentane-3-sulfonamide
CID 94347262
1,1,1-trifluoro-3-methylpentane
CID 21020397
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) trimethylsilyl sulfate
CID 15212633
2,2-difluorobutane;ethane;3-methylpentane
CID 145386582
[1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexyl]propan-2-yl] butane-2-sulfonate
CID 20829673
3-methylpentane;hydrate
CID 144914279
N-(2-methylbutyl)sulfamoyl chloride
CID 114958197
(2R)-2-methyl-1-(3,3,3-trifluoropropylsulfonyl)butane
CID 130294591
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-methylbutane
CID 107747056
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052

Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate?
The IUPAC name of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate (CID 163976086) is (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate.
What is the SMILES notation for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate?
The canonical SMILES for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate is CCC(C(C)C)S(=O)(=O)OC(C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate?
The InChIKey is SUGLJIYRFCKZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O3S/c1-5-7(6(2)3)20(17,18)19-8(4,9(11,12)13)10(14,15)16/h6-7H,5H2,1-4H3.
What are the key properties of (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate?
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate has a molecular weight of 330.29 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 2-methylpentane-3-sulfonate is sourced from PubChem (CID 163976086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).