5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid

C10H15F4NO4S — CID 87902551

IUPAC5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid
SMILESC=C(CC(F)(F)C(F)(F)NS(=O)(=O)CCCC)C(=O)O
InChIInChI=1S/C10H15F4NO4S/c1-3-4-5-20(18,19)15-10(13,14)9(11,12)6-7(2)8(16)17/h15H,2-6H2,1H3,(H,16,17)
InChIKeyIQYQMNFEBIUMMS-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.96
Rot. Bonds9

About 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid

5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid (PubChem CID 87902551) has the molecular formula C10H15F4NO4S and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid
PubChem CID87902551
Molecular FormulaC10H15F4NO4S
Molecular Weight321.29 g/mol
Exact Mass321.07
IUPAC Name5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid
SMILESC=C(CC(F)(F)C(F)(F)NS(=O)(=O)CCCC)C(=O)O
InChIInChI=1S/C10H15F4NO4S/c1-3-4-5-20(18,19)15-10(13,14)9(11,12)6-7(2)8(16)17/h15H,2-6H2,1H3,(H,16,17)
InChIKeyIQYQMNFEBIUMMS-UHFFFAOYSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid?
The IUPAC name of 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid (CID 87902551) is 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid.
What is the SMILES notation for 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid?
The canonical SMILES for 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid is C=C(CC(F)(F)C(F)(F)NS(=O)(=O)CCCC)C(=O)O.
What is the InChIKey of 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid?
The InChIKey is IQYQMNFEBIUMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F4NO4S/c1-3-4-5-20(18,19)15-10(13,14)9(11,12)6-7(2)8(16)17/h15H,2-6H2,1H3,(H,16,17).
What are the key properties of 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid?
5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid has a molecular weight of 321.29 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid is sourced from PubChem (CID 87902551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).