propan-2-yl 1,1-difluoroethanesulfonate

C5H10F2O3S — CID 134896563

IUPACpropan-2-yl 1,1-difluoroethanesulfonate
SMILESCC(C)OS(=O)(=O)C(C)(F)F
InChIInChI=1S/C5H10F2O3S/c1-4(2)10-11(8,9)5(3,6)7/h4H,1-3H3
InChIKeyAMBYXUFURIFJLE-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.35
Rot. Bonds3

About propan-2-yl 1,1-difluoroethanesulfonate

propan-2-yl 1,1-difluoroethanesulfonate (PubChem CID 134896563) has the molecular formula C5H10F2O3S and a molecular weight of 188.19 g/mol. Its IUPAC name is propan-2-yl 1,1-difluoroethanesulfonate.

Molecular Properties

Compound Namepropan-2-yl 1,1-difluoroethanesulfonate
PubChem CID134896563
Molecular FormulaC5H10F2O3S
Molecular Weight188.19 g/mol
Exact Mass188.03
IUPAC Namepropan-2-yl 1,1-difluoroethanesulfonate
SMILESCC(C)OS(=O)(=O)C(C)(F)F
InChIInChI=1S/C5H10F2O3S/c1-4(2)10-11(8,9)5(3,6)7/h4H,1-3H3
InChIKeyAMBYXUFURIFJLE-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

1,1,1-Trifluoropropan-2-yl nonafluorobutane-1-sulfonate
CID 14292219
1,1,1,3,3,3-Hexafluoropropan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 14292220
1-Methylethyl 1,1,1-trifluoromethanesulfonate
CID 10877967
1, 1, 1-Trifluoropropan-2-yl trifluoromethanesulfonatc
CID 57445280
1-Fluoropropan-2-yl trifluoromethanesulfonate
CID 87625139
Butan-2-yl trifluoromethanesulfonate
CID 71400964
2-Fluoro-1-(fluoromethyl)ethylmethanesulfonate
CID 13591652
Ethyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 15666285
1,1,1,3,3,3-hexafluoropropan-2-yl (R)-2-methylpropane-2-sulfinate
CID 42598314
2,2,2-trifluoroethyl (R)-2-methylpropane-2-sulfinate
CID 42598316
Ethyl 1,1-difluoroethanesulfonate
CID 134881824
1-Trifluoromethylethyl methanesulfonate
CID 15629015

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1,1-difluoroethanesulfonate?
The IUPAC name of propan-2-yl 1,1-difluoroethanesulfonate (CID 134896563) is propan-2-yl 1,1-difluoroethanesulfonate.
What is the SMILES notation for propan-2-yl 1,1-difluoroethanesulfonate?
The canonical SMILES for propan-2-yl 1,1-difluoroethanesulfonate is CC(C)OS(=O)(=O)C(C)(F)F.
What is the InChIKey of propan-2-yl 1,1-difluoroethanesulfonate?
The InChIKey is AMBYXUFURIFJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2O3S/c1-4(2)10-11(8,9)5(3,6)7/h4H,1-3H3.
What are the key properties of propan-2-yl 1,1-difluoroethanesulfonate?
propan-2-yl 1,1-difluoroethanesulfonate has a molecular weight of 188.19 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1,1-difluoroethanesulfonate is sourced from PubChem (CID 134896563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).