5-(2-fluoroethylsulfonyl)pentanoic acid

C7H13FO4S — CID 117098088

IUPAC5-(2-fluoroethylsulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)CCF
InChIInChI=1S/C7H13FO4S/c8-4-6-13(11,12)5-2-1-3-7(9)10/h1-6H2,(H,9,10)
InChIKeyBORJVAIIVUKLJG-UHFFFAOYSA-N
MW212.24 g/mol
LogP0.63
Rot. Bonds7

About 5-(2-fluoroethylsulfonyl)pentanoic acid

5-(2-fluoroethylsulfonyl)pentanoic acid (PubChem CID 117098088) has the molecular formula C7H13FO4S and a molecular weight of 212.24 g/mol. Its IUPAC name is 5-(2-fluoroethylsulfonyl)pentanoic acid.

Molecular Properties

Compound Name5-(2-fluoroethylsulfonyl)pentanoic acid
PubChem CID117098088
Molecular FormulaC7H13FO4S
Molecular Weight212.24 g/mol
Exact Mass212.05
IUPAC Name5-(2-fluoroethylsulfonyl)pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)CCF
InChIInChI=1S/C7H13FO4S/c8-4-6-13(11,12)5-2-1-3-7(9)10/h1-6H2,(H,9,10)
InChIKeyBORJVAIIVUKLJG-UHFFFAOYSA-N
XLogP0.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroethylsulfonyl)pentanoic acid?
The IUPAC name of 5-(2-fluoroethylsulfonyl)pentanoic acid (CID 117098088) is 5-(2-fluoroethylsulfonyl)pentanoic acid.
What is the SMILES notation for 5-(2-fluoroethylsulfonyl)pentanoic acid?
The canonical SMILES for 5-(2-fluoroethylsulfonyl)pentanoic acid is O=C(O)CCCCS(=O)(=O)CCF.
What is the InChIKey of 5-(2-fluoroethylsulfonyl)pentanoic acid?
The InChIKey is BORJVAIIVUKLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO4S/c8-4-6-13(11,12)5-2-1-3-7(9)10/h1-6H2,(H,9,10).
What are the key properties of 5-(2-fluoroethylsulfonyl)pentanoic acid?
5-(2-fluoroethylsulfonyl)pentanoic acid has a molecular weight of 212.24 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroethylsulfonyl)pentanoic acid is sourced from PubChem (CID 117098088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).