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

C8H4ClF3O4S2 — CID 71346117

IUPAC5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C8H4ClF3O4S2/c9-18(15,16)7-2-1-5(17-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2
InChIKeyVVPHPMQVTQBXMY-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.38
Rot. Bonds4

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

5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride (PubChem CID 71346117) has the molecular formula C8H4ClF3O4S2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride
PubChem CID71346117
Molecular FormulaC8H4ClF3O4S2
Molecular Weight320.70 g/mol
Exact Mass319.92
IUPAC Name5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C8H4ClF3O4S2/c9-18(15,16)7-2-1-5(17-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2
InChIKeyVVPHPMQVTQBXMY-UHFFFAOYSA-N
XLogP2.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.38
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-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
The IUPAC name of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride (CID 71346117) is 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride is O=C(CC(=O)C(F)(F)F)c1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
The InChIKey is VVPHPMQVTQBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O4S2/c9-18(15,16)7-2-1-5(17-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2.
What are the key properties of 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride?
5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonyl chloride has a molecular weight of 320.70 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 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-sulfonyl chloride is sourced from PubChem (CID 71346117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).