4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid

C9H16F3NO4S — CID 115515935

IUPAC4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c10-9(11,12)5-1-2-6-13-18(16,17)7-3-4-8(14)15/h13H,1-7H2,(H,14,15)
InChIKeyRSRDZRQLMVUXPH-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.50
Rot. Bonds9

About 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid

4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid (PubChem CID 115515935) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid.

Molecular Properties

Compound Name4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid
PubChem CID115515935
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCCCC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c10-9(11,12)5-1-2-6-13-18(16,17)7-3-4-8(14)15/h13H,1-7H2,(H,14,15)
InChIKeyRSRDZRQLMVUXPH-UHFFFAOYSA-N
XLogP1.50
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.50
H-Bond Donors ≤ 52
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 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid?
The IUPAC name of 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid (CID 115515935) is 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid.
What is the SMILES notation for 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid?
The canonical SMILES for 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid is O=C(O)CCCS(=O)(=O)NCCCCC(F)(F)F.
What is the InChIKey of 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid?
The InChIKey is RSRDZRQLMVUXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c10-9(11,12)5-1-2-6-13-18(16,17)7-3-4-8(14)15/h13H,1-7H2,(H,14,15).
What are the key properties of 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid?
4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid has a molecular weight of 291.29 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,5-trifluoropentylsulfamoyl)butanoic acid is sourced from PubChem (CID 115515935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).