3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid

C6H10F2O4S — CID 64915131

IUPAC3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)CC(F)F)C(=O)O
InChIInChI=1S/C6H10F2O4S/c1-4(6(9)10)2-13(11,12)3-5(7)8/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyRPPYPWJMMYBQHO-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.39
Rot. Bonds5

About 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid

3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid (PubChem CID 64915131) has the molecular formula C6H10F2O4S and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid
PubChem CID64915131
Molecular FormulaC6H10F2O4S
Molecular Weight216.20 g/mol
Exact Mass216.03
IUPAC Name3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)CC(F)F)C(=O)O
InChIInChI=1S/C6H10F2O4S/c1-4(6(9)10)2-13(11,12)3-5(7)8/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyRPPYPWJMMYBQHO-UHFFFAOYSA-N
XLogP0.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid (CID 64915131) is 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid is CC(CS(=O)(=O)CC(F)F)C(=O)O.
What is the InChIKey of 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid?
The InChIKey is RPPYPWJMMYBQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O4S/c1-4(6(9)10)2-13(11,12)3-5(7)8/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid?
3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfonyl)-2-methylpropanoic acid is sourced from PubChem (CID 64915131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).