5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid

C8H5F3O5S2 — CID 87530748

IUPAC5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C8H5F3O5S2/c9-8(10,11)6(13)3-4(12)5-1-2-7(17-5)18(14,15)16/h1-2H,3H2,(H,14,15,16)
InChIKeyKNPOZIYDVNTBAC-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.70
Rot. Bonds4

About 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid

5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid (PubChem CID 87530748) has the molecular formula C8H5F3O5S2 and a molecular weight of 302.25 g/mol. Its IUPAC name is 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid.

Molecular Properties

Compound Name5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid
PubChem CID87530748
Molecular FormulaC8H5F3O5S2
Molecular Weight302.25 g/mol
Exact Mass301.95
IUPAC Name5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(S(=O)(=O)O)s1
InChIInChI=1S/C8H5F3O5S2/c9-8(10,11)6(13)3-4(12)5-1-2-7(17-5)18(14,15)16/h1-2H,3H2,(H,14,15,16)
InChIKeyKNPOZIYDVNTBAC-UHFFFAOYSA-N
XLogP1.70
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid?
The IUPAC name of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid (CID 87530748) is 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid.
What is the SMILES notation for 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid?
The canonical SMILES for 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid is O=C(CC(=O)C(F)(F)F)c1ccc(S(=O)(=O)O)s1.
What is the InChIKey of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid?
The InChIKey is KNPOZIYDVNTBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5S2/c9-8(10,11)6(13)3-4(12)5-1-2-7(17-5)18(14,15)16/h1-2H,3H2,(H,14,15,16).
What are the key properties of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid?
5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid has a molecular weight of 302.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonic acid is sourced from PubChem (CID 87530748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).