5-(fluoromethylsulfonyl)-2-methylpentanoic acid

C7H13FO4S — CID 84723411

IUPAC5-(fluoromethylsulfonyl)-2-methylpentanoic acid
SMILESCC(CCCS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C7H13FO4S/c1-6(7(9)10)3-2-4-13(11,12)5-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyJCODOTUMZMWGES-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.83
Rot. Bonds6

About 5-(fluoromethylsulfonyl)-2-methylpentanoic acid

5-(fluoromethylsulfonyl)-2-methylpentanoic acid (PubChem CID 84723411) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-(fluoromethylsulfonyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(fluoromethylsulfonyl)-2-methylpentanoic acid
PubChem CID84723411
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name5-(fluoromethylsulfonyl)-2-methylpentanoic acid
SMILESCC(CCCS(=O)(=O)CF)C(=O)O
InChIInChI=1S/C7H13FO4S/c1-6(7(9)10)3-2-4-13(11,12)5-8/h6H,2-5H2,1H3,(H,9,10)
InChIKeyJCODOTUMZMWGES-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

2-methyl-3-(4-methylpentylsulfonyl)propanoic acid
CID 83157149
(2S)-4-fluoro-2-methylbutanoic acid
CID 89258003
7-ethylsulfonyl-4-methylheptan-3-one
CID 65097723
5-(fluoromethylsulfonyl)pentanoic acid
CID 84720987
5-ethylsulfonyl-2-propan-2-ylpentanoic acid
CID 65098306
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
calcium;hydride;2-methylhexanoic acid
CID 173227921
methanol;2-methylheptanoic acid
CID 174821979
4-(fluoromethylsulfonyl)butan-2-amine
CID 84717335
heptane;2-methylheptadecanoic acid
CID 175511035

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethylsulfonyl)-2-methylpentanoic acid?
The IUPAC name of 5-(fluoromethylsulfonyl)-2-methylpentanoic acid (CID 84723411) is 5-(fluoromethylsulfonyl)-2-methylpentanoic acid.
What is the SMILES notation for 5-(fluoromethylsulfonyl)-2-methylpentanoic acid?
The canonical SMILES for 5-(fluoromethylsulfonyl)-2-methylpentanoic acid is CC(CCCS(=O)(=O)CF)C(=O)O.
What is the InChIKey of 5-(fluoromethylsulfonyl)-2-methylpentanoic acid?
The InChIKey is JCODOTUMZMWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4S/c1-6(7(9)10)3-2-4-13(11,12)5-8/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 5-(fluoromethylsulfonyl)-2-methylpentanoic acid?
5-(fluoromethylsulfonyl)-2-methylpentanoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethylsulfonyl)-2-methylpentanoic acid is sourced from PubChem (CID 84723411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).