4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid

C8H14F3NO4S — CID 115515821

IUPAC4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c9-8(10,11)4-2-5-12-17(15,16)6-1-3-7(13)14/h12H,1-6H2,(H,13,14)
InChIKeyUSXBUAAEIJCCNA-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.11
Rot. Bonds8

About 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid

4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid (PubChem CID 115515821) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid
PubChem CID115515821
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCCC(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c9-8(10,11)4-2-5-12-17(15,16)6-1-3-7(13)14/h12H,1-6H2,(H,13,14)
InChIKeyUSXBUAAEIJCCNA-UHFFFAOYSA-N
XLogP1.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.11
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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Related Compounds

4-(Trifluoromethylsulfonylamino)butanoic acid
CID 21886430
(2S)-2-amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289497
2-Amino-4-(2,2,2-trifluoroethylsulfamoyl)butanoic acid
CID 87289633
4-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 120605755
2-(2,2,2-Trifluoroethylsulfonylamino)butanoic acid
CID 144230644
4-(Difluoromethylsulfonylamino)butanoic acid
CID 28606633
3-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 28774228
4-(2,2,2-Trifluoroethylsulfamoyl)butanoic acid
CID 28774230
2-(2,2,2-Trifluoroethylsulfamoyl)propanoic acid
CID 61454225
Methyl 4-(3,3,3-trifluoropropylsulfamoyl)butanoate
CID 63226126
2-(3,3,3-Trifluoropropylsulfamoyl)propanoic acid
CID 63226128
4-(3,3,3-Trifluoropropylsulfamoyl)butanoic acid
CID 63226428

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid?
The IUPAC name of 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid (CID 115515821) is 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid is O=C(O)CCCS(=O)(=O)NCCCC(F)(F)F.
What is the InChIKey of 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid?
The InChIKey is USXBUAAEIJCCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c9-8(10,11)4-2-5-12-17(15,16)6-1-3-7(13)14/h12H,1-6H2,(H,13,14).
What are the key properties of 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid?
4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid has a molecular weight of 277.26 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutylsulfamoyl)butanoic acid is sourced from PubChem (CID 115515821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).