1,1,1-trifluoro-2-methylpropane-2-sulfonate

C4H6F3O3S- — CID 159704009

IUPAC1,1,1-trifluoro-2-methylpropane-2-sulfonate
SMILESCC(C)(C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C4H7F3O3S/c1-3(2,4(5,6)7)11(8,9)10/h1-2H3,(H,8,9,10)/p-1
InChIKeyMXZFMZIOSGMREP-UHFFFAOYSA-M
MW191.15 g/mol
LogP0.87
Rot. Bonds1

About 1,1,1-trifluoro-2-methylpropane-2-sulfonate

1,1,1-trifluoro-2-methylpropane-2-sulfonate (PubChem CID 159704009) has the molecular formula C4H6F3O3S- and a molecular weight of 191.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methylpropane-2-sulfonate.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methylpropane-2-sulfonate
PubChem CID159704009
Molecular FormulaC4H6F3O3S-
Molecular Weight191.15 g/mol
Exact Mass191.00
IUPAC Name1,1,1-trifluoro-2-methylpropane-2-sulfonate
SMILESCC(C)(C(F)(F)F)S(=O)(=O)[O-]
InChIInChI=1S/C4H7F3O3S/c1-3(2,4(5,6)7)11(8,9)10/h1-2H3,(H,8,9,10)/p-1
InChIKeyMXZFMZIOSGMREP-UHFFFAOYSA-M
XLogP0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-methylpropane-1-sulfonyl chloride
CID 84723207
Ethylzinc nonaflate
CID 164886011
Trifluoromethyl 2-methylpropane-2-sulfonate
CID 14681965
1,1,2-Trifluorobutane-1-sulfonic acid
CID 17817337
1,1,2,2-Tetrafluorobutane-1-sulfonate
CID 20734473
1,1,1-Trifluoro-2-(trifluoromethyl)butane-2-sulfonic acid
CID 21946948
1,1,1,3,3,3-Hexafluoro-2-methylpropane-2-sulfonic acid
CID 21946958
4,4,4-Trifluorobutane-2-sulfonate
CID 22253508
2-Methyl-2-(trifluoromethylsulfonyl)propane
CID 23615104
Fluoro 1,1-difluoropropane-1-sulfonate
CID 57017022
1,1-Difluoropropane-1-sulfinate
CID 57055331
1,1,1-Trifluoro-2-methylpropane-2-sulfinate
CID 57433353

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-sulfonate?
The IUPAC name of 1,1,1-trifluoro-2-methylpropane-2-sulfonate (CID 159704009) is 1,1,1-trifluoro-2-methylpropane-2-sulfonate.
What is the SMILES notation for 1,1,1-trifluoro-2-methylpropane-2-sulfonate?
The canonical SMILES for 1,1,1-trifluoro-2-methylpropane-2-sulfonate is CC(C)(C(F)(F)F)S(=O)(=O)[O-].
What is the InChIKey of 1,1,1-trifluoro-2-methylpropane-2-sulfonate?
The InChIKey is MXZFMZIOSGMREP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7F3O3S/c1-3(2,4(5,6)7)11(8,9)10/h1-2H3,(H,8,9,10)/p-1.
What are the key properties of 1,1,1-trifluoro-2-methylpropane-2-sulfonate?
1,1,1-trifluoro-2-methylpropane-2-sulfonate has a molecular weight of 191.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methylpropane-2-sulfonate is sourced from PubChem (CID 159704009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).