5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid

C12H15FO4S — CID 82182690

IUPAC5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H15FO4S/c13-11-6-4-10(5-7-11)9-18(16,17)8-2-1-3-12(14)15/h4-7H,1-3,8-9H2,(H,14,15)
InChIKeyUHYHXCWAOXDVFZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.00
Rot. Bonds7

About 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid

5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid (PubChem CID 82182690) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
PubChem CID82182690
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid
SMILESO=C(O)CCCCS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H15FO4S/c13-11-6-4-10(5-7-11)9-18(16,17)8-2-1-3-12(14)15/h4-7H,1-3,8-9H2,(H,14,15)
InChIKeyUHYHXCWAOXDVFZ-UHFFFAOYSA-N
XLogP2.00
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.00
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-[(4-fluorophenyl)methylsulfonyl]pentanoic acid?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid (CID 82182690) is 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid is O=C(O)CCCCS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid?
The InChIKey is UHYHXCWAOXDVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c13-11-6-4-10(5-7-11)9-18(16,17)8-2-1-3-12(14)15/h4-7H,1-3,8-9H2,(H,14,15).
What are the key properties of 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid?
5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid has a molecular weight of 274.31 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfonyl]pentanoic acid is sourced from PubChem (CID 82182690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).