2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid

C7H13FO4S — CID 105354502

IUPAC2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCF
InChIInChI=1S/C7H13FO4S/c1-5(2)6(7(9)10)13(11,12)4-3-8/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyLTWBYXBSPXNXAT-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.48
Rot. Bonds5

About 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid

2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid (PubChem CID 105354502) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid
PubChem CID105354502
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)CCF
InChIInChI=1S/C7H13FO4S/c1-5(2)6(7(9)10)13(11,12)4-3-8/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyLTWBYXBSPXNXAT-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
Tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide
CID 1491755
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
4-Methanesulfonylbutanoic acid
CID 17866982
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344
4-(Ethylsulfonyl)butanoic acid
CID 43444434
1-(Ethylsulfonyl)cyclopropanecarboxylic acid
CID 68735883
2-(1,1-Dioxo-1lambda6-thietan-3-yl)acetic acid
CID 71669232
(R)-1,1-dioxo-1lambda-tetrahydro-3H-thiophene-3-carboxylic acid
CID 7130789
4-Methanesulfonyl-2,2-dimethylbutanoic acid
CID 62740238
3-Fluoro-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 84768658
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid (CID 105354502) is 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)(=O)CCF.
What is the InChIKey of 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid?
The InChIKey is LTWBYXBSPXNXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4S/c1-5(2)6(7(9)10)13(11,12)4-3-8/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid?
2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethylsulfonyl)-3-methylbutanoic acid is sourced from PubChem (CID 105354502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).