tert-butyl difluoromethanesulfonate

C5H10F2O3S — CID 175837942

IUPACtert-butyl difluoromethanesulfonate
SMILESCC(C)(C)OS(=O)(=O)C(F)F
InChIInChI=1S/C5H10F2O3S/c1-5(2,3)10-11(8,9)4(6)7/h4H,1-3H3
InChIKeyAJKSBLAJJIVEFE-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.35
Rot. Bonds2

About tert-butyl difluoromethanesulfonate

tert-butyl difluoromethanesulfonate (PubChem CID 175837942) has the molecular formula C5H10F2O3S and a molecular weight of 188.19 g/mol. Its IUPAC name is tert-butyl difluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl difluoromethanesulfonate
PubChem CID175837942
Molecular FormulaC5H10F2O3S
Molecular Weight188.19 g/mol
Exact Mass188.03
IUPAC Nametert-butyl difluoromethanesulfonate
SMILESCC(C)(C)OS(=O)(=O)C(F)F
InChIInChI=1S/C5H10F2O3S/c1-5(2,3)10-11(8,9)4(6)7/h4H,1-3H3
InChIKeyAJKSBLAJJIVEFE-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.35
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

trifluoromethyl difluoromethanesulfonate
CID 154354026
tert-butyl trifluoromethanesulfonate;copper
CID 175096484
cerium;fluoro difluoromethanesulfonate
CID 175560297
magnesium;fluoro difluoromethanesulfonate;hydride
CID 173351279
tert-butyl (2-methylpropan-2-yl)oxysulfonyloxy sulfate;silver
CID 175343710
tert-butyl N-methylsulfamate
CID 54077186
1,2,2,2-tetrafluoroethylsulfonyl 1,2,2,2-tetrafluoroethanesulfonate
CID 87660281
tert-butyl cyclopentanesulfonate
CID 22436826
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
sodium tert-butyl oxido sulfate
CID 141117245
ethyl(trimethyl)azanium;fluoro difluoromethanesulfonate
CID 87457651
1-(difluoromethylsulfonyl)-3,3-dimethylbutan-2-one
CID 58435949

Frequently Asked Questions

What is the IUPAC name of tert-butyl difluoromethanesulfonate?
The IUPAC name of tert-butyl difluoromethanesulfonate (CID 175837942) is tert-butyl difluoromethanesulfonate.
What is the SMILES notation for tert-butyl difluoromethanesulfonate?
The canonical SMILES for tert-butyl difluoromethanesulfonate is CC(C)(C)OS(=O)(=O)C(F)F.
What is the InChIKey of tert-butyl difluoromethanesulfonate?
The InChIKey is AJKSBLAJJIVEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S/c1-5(2,3)10-11(8,9)4(6)7/h4H,1-3H3.
What are the key properties of tert-butyl difluoromethanesulfonate?
tert-butyl difluoromethanesulfonate has a molecular weight of 188.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl difluoromethanesulfonate is sourced from PubChem (CID 175837942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).