2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid

C9H12F3NO4S — CID 83068112

IUPAC2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid
SMILESC#CCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO4S/c1-2-4-7(8(14)15)13-18(16,17)6-3-5-9(10,11)12/h1,7,13H,3-6H2,(H,14,15)
InChIKeyUWWKOSLAYNLZCH-UHFFFAOYSA-N
MW287.26 g/mol
LogP0.72
Rot. Bonds7

About 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid

2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid (PubChem CID 83068112) has the molecular formula C9H12F3NO4S and a molecular weight of 287.26 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid
PubChem CID83068112
Molecular FormulaC9H12F3NO4S
Molecular Weight287.26 g/mol
Exact Mass287.04
IUPAC Name2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid
SMILESC#CCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO4S/c1-2-4-7(8(14)15)13-18(16,17)6-3-5-9(10,11)12/h1,7,13H,3-6H2,(H,14,15)
InChIKeyUWWKOSLAYNLZCH-UHFFFAOYSA-N
XLogP0.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid (CID 83068112) is 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid is C#CCC(NS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid?
The InChIKey is UWWKOSLAYNLZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4S/c1-2-4-7(8(14)15)13-18(16,17)6-3-5-9(10,11)12/h1,7,13H,3-6H2,(H,14,15).
What are the key properties of 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid?
2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid has a molecular weight of 287.26 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid is sourced from PubChem (CID 83068112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).