[3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate

C19H16O6S — CID 10044786

IUPAC[3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c1
InChIInChI=1S/C19H16O6S/c1-12(20)25-15-5-3-4-14(10-15)18-17(11-24-19(18)21)13-6-8-16(9-7-13)26(2,22)23/h3-10H,11H2,1-2H3
InChIKeyCLRGHUBHANRUMX-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.48
Rot. Bonds4

About [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate

[3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate (PubChem CID 10044786) has the molecular formula C19H16O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
PubChem CID10044786
Molecular FormulaC19H16O6S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name[3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c1
InChIInChI=1S/C19H16O6S/c1-12(20)25-15-5-3-4-14(10-15)18-17(11-24-19(18)21)13-6-8-16(9-7-13)26(2,22)23/h3-10H,11H2,1-2H3
InChIKeyCLRGHUBHANRUMX-UHFFFAOYSA-N
XLogP2.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate?
The IUPAC name of [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate (CID 10044786) is [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate.
What is the SMILES notation for [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate?
The canonical SMILES for [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate is CC(=O)Oc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)c1.
What is the InChIKey of [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate?
The InChIKey is CLRGHUBHANRUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6S/c1-12(20)25-15-5-3-4-14(10-15)18-17(11-24-19(18)21)13-6-8-16(9-7-13)26(2,22)23/h3-10H,11H2,1-2H3.
What are the key properties of [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate?
[3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate has a molecular weight of 372.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate is sourced from PubChem (CID 10044786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).