[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate

C19H14O5S — CID 46225330

IUPAC[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate
SMILESCSc1ccc(C2=C(c3ccc(OC(C)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C19H14O5S/c1-11(20)23-14-7-3-12(4-8-14)16-17(19(22)24-18(16)21)13-5-9-15(25-2)10-6-13/h3-10H,1-2H3
InChIKeyLRMZQGGBSAZEMJ-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.33
Rot. Bonds4

About [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate

[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate (PubChem CID 46225330) has the molecular formula C19H14O5S and a molecular weight of 354.38 g/mol. Its IUPAC name is [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate
PubChem CID46225330
Molecular FormulaC19H14O5S
Molecular Weight354.38 g/mol
Exact Mass354.06
IUPAC Name[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate
SMILESCSc1ccc(C2=C(c3ccc(OC(C)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C19H14O5S/c1-11(20)23-14-7-3-12(4-8-14)16-17(19(22)24-18(16)21)13-5-9-15(25-2)10-6-13/h3-10H,1-2H3
InChIKeyLRMZQGGBSAZEMJ-UHFFFAOYSA-N
XLogP3.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
The IUPAC name of [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate (CID 46225330) is [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate is CSc1ccc(C2=C(c3ccc(OC(C)=O)cc3)C(=O)OC2=O)cc1.
What is the InChIKey of [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
The InChIKey is LRMZQGGBSAZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5S/c1-11(20)23-14-7-3-12(4-8-14)16-17(19(22)24-18(16)21)13-5-9-15(25-2)10-6-13/h3-10H,1-2H3.
What are the key properties of [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
[4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate has a molecular weight of 354.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylsulfanylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate is sourced from PubChem (CID 46225330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).