5-(fluoromethylsulfonyl)pentanoic acid

C6H11FO4S — CID 84720987

IUPAC5-(fluoromethylsulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)CF
InChIInChI=1S/C6H11FO4S/c7-5-12(10,11)4-2-1-3-6(8)9/h1-5H2,(H,8,9)
InChIKeyQUNHPEDAZMXMOW-UHFFFAOYSA-N
MW198.21 g/mol
LogP0.58
Rot. Bonds6

About 5-(fluoromethylsulfonyl)pentanoic acid

5-(fluoromethylsulfonyl)pentanoic acid (PubChem CID 84720987) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is 5-(fluoromethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(fluoromethylsulfonyl)pentanoic acid
PubChem CID84720987
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name5-(fluoromethylsulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)CF
InChIInChI=1S/C6H11FO4S/c7-5-12(10,11)4-2-1-3-6(8)9/h1-5H2,(H,8,9)
InChIKeyQUNHPEDAZMXMOW-UHFFFAOYSA-N
XLogP0.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-fluoroethylsulfonyl)pentanoic acid
CID 117098088
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
5-(2-methylprop-2-enylsulfonyl)pentanoic acid
CID 82182707
6-(3-cyanopropylsulfonyl)hexanoic acid
CID 117097998
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
CID 82182690
5-(methylsulfonimidoyl)pentanoic acid
CID 175002689
triacontanedioic acid
CID 5322010
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765

Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethylsulfonyl)pentanoic acid?
The IUPAC name of 5-(fluoromethylsulfonyl)pentanoic acid (CID 84720987) is 5-(fluoromethylsulfonyl)pentanoic acid.
What is the SMILES notation for 5-(fluoromethylsulfonyl)pentanoic acid?
The canonical SMILES for 5-(fluoromethylsulfonyl)pentanoic acid is O=C(O)CCCCS(=O)(=O)CF.
What is the InChIKey of 5-(fluoromethylsulfonyl)pentanoic acid?
The InChIKey is QUNHPEDAZMXMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO4S/c7-5-12(10,11)4-2-1-3-6(8)9/h1-5H2,(H,8,9).
What are the key properties of 5-(fluoromethylsulfonyl)pentanoic acid?
5-(fluoromethylsulfonyl)pentanoic acid has a molecular weight of 198.21 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethylsulfonyl)pentanoic acid is sourced from PubChem (CID 84720987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).