4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid

C7H13FO4S — CID 84723412

IUPAC4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C7H13FO4S/c1-7(2,6(9)10)3-4-13(11,12)5-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyVBUPHHFSDWUZAK-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.83
Rot. Bonds5

About 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid

4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid (PubChem CID 84723412) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid
PubChem CID84723412
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid
SMILESCC(C)(CCS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C7H13FO4S/c1-7(2,6(9)10)3-4-13(11,12)5-8/h3-5H2,1-2H3,(H,9,10)
InChIKeyVBUPHHFSDWUZAK-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid?
The IUPAC name of 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid (CID 84723412) is 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid is CC(C)(CCS(=O)(=O)CF)C(=O)O.
What is the InChIKey of 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid?
The InChIKey is VBUPHHFSDWUZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4S/c1-7(2,6(9)10)3-4-13(11,12)5-8/h3-5H2,1-2H3,(H,9,10).
What are the key properties of 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid?
4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfonyl)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 84723412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).