methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate

C15H16O5S2 — CID 17498800

IUPACmethyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C15H16O5S2/c1-10(2)11-6-4-5-7-12(11)20-22(17,18)13-8-9-21-14(13)15(16)19-3/h4-10H,1-3H3
InChIKeyDKPFNXUWIGVGKJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate

methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate (PubChem CID 17498800) has the molecular formula C15H16O5S2 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate
PubChem CID17498800
Molecular FormulaC15H16O5S2
Molecular Weight340.42 g/mol
Exact Mass340.04
IUPAC Namemethyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C15H16O5S2/c1-10(2)11-6-4-5-7-12(11)20-22(17,18)13-8-9-21-14(13)15(16)19-3/h4-10H,1-3H3
InChIKeyDKPFNXUWIGVGKJ-UHFFFAOYSA-N
XLogP3.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate (CID 17498800) is methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)Oc1ccccc1C(C)C.
What is the InChIKey of methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate?
The InChIKey is DKPFNXUWIGVGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S2/c1-10(2)11-6-4-5-7-12(11)20-22(17,18)13-8-9-21-14(13)15(16)19-3/h4-10H,1-3H3.
What are the key properties of methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate?
methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-propan-2-ylphenoxy)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 17498800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).