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

C19H14O7S — CID 25116315

IUPAC[4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C19H14O7S/c1-11(20)25-14-7-3-12(4-8-14)16-17(19(22)26-18(16)21)13-5-9-15(10-6-13)27(2,23)24/h3-10H,1-2H3
InChIKeySGDZIHAQLUJVRO-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.01
Rot. Bonds4

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

[4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate (PubChem CID 25116315) has the molecular formula C19H14O7S and a molecular weight of 386.38 g/mol. Its IUPAC name is [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate
PubChem CID25116315
Molecular FormulaC19H14O7S
Molecular Weight386.38 g/mol
Exact Mass386.05
IUPAC Name[4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1
InChIInChI=1S/C19H14O7S/c1-11(20)25-14-7-3-12(4-8-14)16-17(19(22)26-18(16)21)13-5-9-15(10-6-13)27(2,23)24/h3-10H,1-2H3
InChIKeySGDZIHAQLUJVRO-UHFFFAOYSA-N
XLogP2.01
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
The IUPAC name of [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate (CID 25116315) is [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate is CC(=O)Oc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(=O)OC2=O)cc1.
What is the InChIKey of [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
The InChIKey is SGDZIHAQLUJVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7S/c1-11(20)25-14-7-3-12(4-8-14)16-17(19(22)26-18(16)21)13-5-9-15(10-6-13)27(2,23)24/h3-10H,1-2H3.
What are the key properties of [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate?
[4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate has a molecular weight of 386.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylsulfonylphenyl)-2,5-dioxofuran-3-yl]phenyl] acetate is sourced from PubChem (CID 25116315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).