5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride

C8H4ClF3O4S2 — CID 89400413

IUPAC5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride
SMILESO=C(c1ccc(S(=O)(=O)Cl)s1)C(F)C(=O)C(F)F
InChIInChI=1S/C8H4ClF3O4S2/c9-18(15,16)4-2-1-3(17-4)6(13)5(10)7(14)8(11)12/h1-2,5,8H
InChIKeyDBGBGWVCKSNNCI-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.03
Rot. Bonds5

About 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride

5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride (PubChem CID 89400413) has the molecular formula C8H4ClF3O4S2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride
PubChem CID89400413
Molecular FormulaC8H4ClF3O4S2
Molecular Weight320.70 g/mol
Exact Mass319.92
IUPAC Name5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride
SMILESO=C(c1ccc(S(=O)(=O)Cl)s1)C(F)C(=O)C(F)F
InChIInChI=1S/C8H4ClF3O4S2/c9-18(15,16)4-2-1-3(17-4)6(13)5(10)7(14)8(11)12/h1-2,5,8H
InChIKeyDBGBGWVCKSNNCI-UHFFFAOYSA-N
XLogP2.03
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
The IUPAC name of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride (CID 89400413) is 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride is O=C(c1ccc(S(=O)(=O)Cl)s1)C(F)C(=O)C(F)F.
What is the InChIKey of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
The InChIKey is DBGBGWVCKSNNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O4S2/c9-18(15,16)4-2-1-3(17-4)6(13)5(10)7(14)8(11)12/h1-2,5,8H.
What are the key properties of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride has a molecular weight of 320.70 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride is sourced from PubChem (CID 89400413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).