1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid

C6H12F2O4S — CID 129070340

IUPAC1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
SMILESCC(C)(C)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O4S/c1-5(2,3)12-4-6(7,8)13(9,10)11/h4H2,1-3H3,(H,9,10,11)
InChIKeyFDNUQPVOOPMMCL-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.28
Rot. Bonds3

About 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid

1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid (PubChem CID 129070340) has the molecular formula C6H12F2O4S and a molecular weight of 218.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
PubChem CID129070340
Molecular FormulaC6H12F2O4S
Molecular Weight218.22 g/mol
Exact Mass218.04
IUPAC Name1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
SMILESCC(C)(C)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H12F2O4S/c1-5(2,3)12-4-6(7,8)13(9,10)11/h4H2,1-3H3,(H,9,10,11)
InChIKeyFDNUQPVOOPMMCL-UHFFFAOYSA-N
XLogP1.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid
CID 163841251
1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid
CID 140614168
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
2-(2,2-difluoropropoxy)-2-methylpropane
CID 88885864
2-methyl-2-(2,2,2-trifluoroethoxy)propane
CID 13351891
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
CID 90328379
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310069
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
1,1-difluoro-2-[(E)-pent-2-enoyl]oxyethanesulfonic acid
CID 129070614
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid (CID 129070340) is 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid is CC(C)(C)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
The InChIKey is FDNUQPVOOPMMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O4S/c1-5(2,3)12-4-6(7,8)13(9,10)11/h4H2,1-3H3,(H,9,10,11).
What are the key properties of 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid?
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid has a molecular weight of 218.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid is sourced from PubChem (CID 129070340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).