methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate

C16H16O6S2 — CID 22830041

IUPACmethyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C16H16O6S2/c1-11(17)3-4-12-5-7-13(8-6-12)22-24(19,20)14-9-10-23-15(14)16(18)21-2/h5-10H,3-4H2,1-2H3
InChIKeyAKLFIZHHCCXQDR-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.82
Rot. Bonds7

About methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate

methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate (PubChem CID 22830041) has the molecular formula C16H16O6S2 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate
PubChem CID22830041
Molecular FormulaC16H16O6S2
Molecular Weight368.43 g/mol
Exact Mass368.04
IUPAC Namemethyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccc(CCC(C)=O)cc1
InChIInChI=1S/C16H16O6S2/c1-11(17)3-4-12-5-7-13(8-6-12)22-24(19,20)14-9-10-23-15(14)16(18)21-2/h5-10H,3-4H2,1-2H3
InChIKeyAKLFIZHHCCXQDR-UHFFFAOYSA-N
XLogP2.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate (CID 22830041) is methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Oc1ccc(CCC(C)=O)cc1.
What is the InChIKey of methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate?
The InChIKey is AKLFIZHHCCXQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S2/c1-11(17)3-4-12-5-7-13(8-6-12)22-24(19,20)14-9-10-23-15(14)16(18)21-2/h5-10H,3-4H2,1-2H3.
What are the key properties of methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate?
methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-oxobutyl)phenoxy]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 22830041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).