2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane

C7H14F2O3S — CID 122450408

IUPAC2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane
SMILESCC(C)C(F)(F)COCS(C)(=O)=O
InChIInChI=1S/C7H14F2O3S/c1-6(2)7(8,9)4-12-5-13(3,10)11/h6H,4-5H2,1-3H3
InChIKeyLEMRBOFUIPSECO-UHFFFAOYSA-N
MW216.25 g/mol
LogP1.30
Rot. Bonds5

About 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane

2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane (PubChem CID 122450408) has the molecular formula C7H14F2O3S and a molecular weight of 216.25 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane
PubChem CID122450408
Molecular FormulaC7H14F2O3S
Molecular Weight216.25 g/mol
Exact Mass216.06
IUPAC Name2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane
SMILESCC(C)C(F)(F)COCS(C)(=O)=O
InChIInChI=1S/C7H14F2O3S/c1-6(2)7(8,9)4-12-5-13(3,10)11/h6H,4-5H2,1-3H3
InChIKeyLEMRBOFUIPSECO-UHFFFAOYSA-N
XLogP1.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane?
The IUPAC name of 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane (CID 122450408) is 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane.
What is the SMILES notation for 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane?
The canonical SMILES for 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane is CC(C)C(F)(F)COCS(C)(=O)=O.
What is the InChIKey of 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane?
The InChIKey is LEMRBOFUIPSECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2O3S/c1-6(2)7(8,9)4-12-5-13(3,10)11/h6H,4-5H2,1-3H3.
What are the key properties of 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane?
2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane has a molecular weight of 216.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-1-(methylsulfonylmethoxy)butane is sourced from PubChem (CID 122450408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).