methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate

C16H16O6S2 — CID 17490288

IUPACmethyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
SMILESCCC(=O)c1cc(C)ccc1OS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C16H16O6S2/c1-4-12(17)11-9-10(2)5-6-13(11)22-24(19,20)14-7-8-23-15(14)16(18)21-3/h5-9H,4H2,1-3H3
InChIKeyPXHXTOYRAUWBRE-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.20
Rot. Bonds6

About methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate

methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate (PubChem CID 17490288) has the molecular formula C16H16O6S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
PubChem CID17490288
Molecular FormulaC16H16O6S2
Molecular Weight368.43 g/mol
Exact Mass368.04
IUPAC Namemethyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate
SMILESCCC(=O)c1cc(C)ccc1OS(=O)(=O)c1ccsc1C(=O)OC
InChIInChI=1S/C16H16O6S2/c1-4-12(17)11-9-10(2)5-6-13(11)22-24(19,20)14-7-8-23-15(14)16(18)21-3/h5-9H,4H2,1-3H3
InChIKeyPXHXTOYRAUWBRE-UHFFFAOYSA-N
XLogP3.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.20
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-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate (CID 17490288) is methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate is CCC(=O)c1cc(C)ccc1OS(=O)(=O)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
The InChIKey is PXHXTOYRAUWBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S2/c1-4-12(17)11-9-10(2)5-6-13(11)22-24(19,20)14-7-8-23-15(14)16(18)21-3/h5-9H,4H2,1-3H3.
What are the key properties of methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate?
methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-propanoylphenoxy)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 17490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).