methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate

C9H7F3O5S2 — CID 90764033

IUPACmethyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate
SMILESCOS(=O)(=O)c1ccc(C(=O)CC(=O)C(F)(F)F)s1
InChIInChI=1S/C9H7F3O5S2/c1-17-19(15,16)8-3-2-6(18-8)5(13)4-7(14)9(10,11)12/h2-3H,4H2,1H3
InChIKeyJUDQVJCYQSQLGX-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.79
Rot. Bonds5

About methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate

methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate (PubChem CID 90764033) has the molecular formula C9H7F3O5S2 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate.

Molecular Properties

Compound Namemethyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate
PubChem CID90764033
Molecular FormulaC9H7F3O5S2
Molecular Weight316.28 g/mol
Exact Mass315.97
IUPAC Namemethyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate
SMILESCOS(=O)(=O)c1ccc(C(=O)CC(=O)C(F)(F)F)s1
InChIInChI=1S/C9H7F3O5S2/c1-17-19(15,16)8-3-2-6(18-8)5(13)4-7(14)9(10,11)12/h2-3H,4H2,1H3
InChIKeyJUDQVJCYQSQLGX-UHFFFAOYSA-N
XLogP1.79
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate?
The IUPAC name of methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate (CID 90764033) is methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate.
What is the SMILES notation for methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate?
The canonical SMILES for methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate is COS(=O)(=O)c1ccc(C(=O)CC(=O)C(F)(F)F)s1.
What is the InChIKey of methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate?
The InChIKey is JUDQVJCYQSQLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O5S2/c1-17-19(15,16)8-3-2-6(18-8)5(13)4-7(14)9(10,11)12/h2-3H,4H2,1H3.
What are the key properties of methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate?
methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate has a molecular weight of 316.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,4,4-trifluoro-3-oxobutanoyl)thiophene-2-sulfonate is sourced from PubChem (CID 90764033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).