methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate

C15H14O6S2 — CID 17491120

IUPACmethyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C15H14O6S2/c1-3-11(16)10-6-4-5-7-12(10)21-23(18,19)13-8-9-22-14(13)15(17)20-2/h4-9H,3H2,1-2H3
InChIKeyYMAOKPVGPHNJLT-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate

methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate (PubChem CID 17491120) has the molecular formula C15H14O6S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
PubChem CID17491120
Molecular FormulaC15H14O6S2
Molecular Weight354.41 g/mol
Exact Mass354.02
IUPAC Namemethyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
SMILESCCC(=O)c1ccccc1OS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C15H14O6S2/c1-3-11(16)10-6-4-5-7-12(10)21-23(18,19)13-8-9-22-14(13)15(17)20-2/h4-9H,3H2,1-2H3
InChIKeyYMAOKPVGPHNJLT-UHFFFAOYSA-N
XLogP2.90
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate (CID 17491120) is methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate is CCC(=O)c1ccccc1OS(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
The InChIKey is YMAOKPVGPHNJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6S2/c1-3-11(16)10-6-4-5-7-12(10)21-23(18,19)13-8-9-22-14(13)15(17)20-2/h4-9H,3H2,1-2H3.
What are the key properties of methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-propanoylphenoxy)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 17491120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).