4-(fluoromethylsulfonyl)-2-methylbutanoic acid

C6H11FO4S — CID 84720985

IUPAC4-(fluoromethylsulfonyl)-2-methylbutanoic acid
SMILESCC(CCS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C6H11FO4S/c1-5(6(8)9)2-3-12(10,11)4-7/h5H,2-4H2,1H3,(H,8,9)
InChIKeyZAOUYVLYYWPJST-UHFFFAOYSA-N
MW198.21 g/mol
LogP0.44
Rot. Bonds5

About 4-(fluoromethylsulfonyl)-2-methylbutanoic acid

4-(fluoromethylsulfonyl)-2-methylbutanoic acid (PubChem CID 84720985) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is 4-(fluoromethylsulfonyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(fluoromethylsulfonyl)-2-methylbutanoic acid
PubChem CID84720985
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name4-(fluoromethylsulfonyl)-2-methylbutanoic acid
SMILESCC(CCS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C6H11FO4S/c1-5(6(8)9)2-3-12(10,11)4-7/h5H,2-4H2,1H3,(H,8,9)
InChIKeyZAOUYVLYYWPJST-UHFFFAOYSA-N
XLogP0.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
CID 428044
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
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
2-Cyclopropyl-2-methanesulfonylaceticacid
CID 65699688
3-Fluoro-1,1-dioxo-1lambda6-thiolane-3-carboxylic acid
CID 84768658
rac-(1R,2R)-2-(methanesulfonylmethyl)cyclopropane-1-carboxylic acid
CID 165694057
3-Methyl-2-(trifluoromethylsulfonyl)pentanoic acid
CID 18374666

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethylsulfonyl)-2-methylbutanoic acid?
The IUPAC name of 4-(fluoromethylsulfonyl)-2-methylbutanoic acid (CID 84720985) is 4-(fluoromethylsulfonyl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(fluoromethylsulfonyl)-2-methylbutanoic acid?
The canonical SMILES for 4-(fluoromethylsulfonyl)-2-methylbutanoic acid is CC(CCS(=O)(=O)CF)C(=O)O.
What is the InChIKey of 4-(fluoromethylsulfonyl)-2-methylbutanoic acid?
The InChIKey is ZAOUYVLYYWPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO4S/c1-5(6(8)9)2-3-12(10,11)4-7/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 4-(fluoromethylsulfonyl)-2-methylbutanoic acid?
4-(fluoromethylsulfonyl)-2-methylbutanoic acid has a molecular weight of 198.21 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethylsulfonyl)-2-methylbutanoic acid is sourced from PubChem (CID 84720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).