methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate

C13H12O4S — CID 117223709

IUPACmethyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate
SMILESCOC(=O)C1=CS(=O)(=O)C=C1c1ccc(C)cc1
InChIInChI=1S/C13H12O4S/c1-9-3-5-10(6-4-9)11-7-18(15,16)8-12(11)13(14)17-2/h3-8H,1-2H3
InChIKeyALKQNJJNGTXGOZ-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.82
Rot. Bonds2

About methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate

methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate (PubChem CID 117223709) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate
PubChem CID117223709
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Namemethyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate
SMILESCOC(=O)C1=CS(=O)(=O)C=C1c1ccc(C)cc1
InChIInChI=1S/C13H12O4S/c1-9-3-5-10(6-4-9)11-7-18(15,16)8-12(11)13(14)17-2/h3-8H,1-2H3
InChIKeyALKQNJJNGTXGOZ-UHFFFAOYSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate (CID 117223709) is methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate is COC(=O)C1=CS(=O)(=O)C=C1c1ccc(C)cc1.
What is the InChIKey of methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate?
The InChIKey is ALKQNJJNGTXGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-9-3-5-10(6-4-9)11-7-18(15,16)8-12(11)13(14)17-2/h3-8H,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate?
methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)-1,1-dioxothiophene-3-carboxylate is sourced from PubChem (CID 117223709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).