trifluoromethyl 2-methylpropane-2-sulfonate

C5H9F3O3S — CID 14681965

IUPACtrifluoromethyl 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-4(2,3)12(9,10)11-5(6,7)8/h1-3H3
InChIKeyWOORCNSVYSSXEO-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.65
Rot. Bonds1

About trifluoromethyl 2-methylpropane-2-sulfonate

trifluoromethyl 2-methylpropane-2-sulfonate (PubChem CID 14681965) has the molecular formula C5H9F3O3S and a molecular weight of 206.18 g/mol. Its IUPAC name is trifluoromethyl 2-methylpropane-2-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl 2-methylpropane-2-sulfonate
PubChem CID14681965
Molecular FormulaC5H9F3O3S
Molecular Weight206.18 g/mol
Exact Mass206.02
IUPAC Nametrifluoromethyl 2-methylpropane-2-sulfonate
SMILESCC(C)(C)S(=O)(=O)OC(F)(F)F
InChIInChI=1S/C5H9F3O3S/c1-4(2,3)12(9,10)11-5(6,7)8/h1-3H3
InChIKeyWOORCNSVYSSXEO-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.65
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

2,2,2-trifluoroethyl (R)-2-methylpropane-2-sulfinate
CID 42598316
1,1-Difluorobutane-1-sulfonic acid
CID 21946970
2-Methyl-2-(trifluoromethylsulfonyl)propane
CID 23615104
1,1,1-Trifluoro-2-methylpropane-2-sulfinate
CID 57433353
Methyl 1,1,2,2-tetrafluoropropane-1-sulfonate
CID 58070599
1,1,2-Trifluorobutane-1-sulfonate
CID 58422510
Methyl 1,1,3,3-tetrafluoropropane-1-sulfonate
CID 58435980
2-(1,1-Difluoroethylsulfonyl)-2-methylpropane
CID 59677436
1,1-Difluoro-2-methylpropane-1-sulfonic acid
CID 87127841
1,1,1-Trifluoro-2-methylpropane-2-sulfonic acid
CID 87127927
Methyl 1,1-difluorobutane-1-sulfonate
CID 87154528
1,1-Difluoro-2,2-dimethylpropane-1-sulfonic acid
CID 87154751

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-methylpropane-2-sulfonate?
The IUPAC name of trifluoromethyl 2-methylpropane-2-sulfonate (CID 14681965) is trifluoromethyl 2-methylpropane-2-sulfonate.
What is the SMILES notation for trifluoromethyl 2-methylpropane-2-sulfonate?
The canonical SMILES for trifluoromethyl 2-methylpropane-2-sulfonate is CC(C)(C)S(=O)(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 2-methylpropane-2-sulfonate?
The InChIKey is WOORCNSVYSSXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O3S/c1-4(2,3)12(9,10)11-5(6,7)8/h1-3H3.
What are the key properties of trifluoromethyl 2-methylpropane-2-sulfonate?
trifluoromethyl 2-methylpropane-2-sulfonate has a molecular weight of 206.18 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-methylpropane-2-sulfonate is sourced from PubChem (CID 14681965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).