[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate

C21H21FO5S — CID 18788490

IUPAC[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate
SMILESCC(=O)OC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C21H21FO5S/c1-13(23)26-20-18(15-6-5-7-16(22)12-15)19(21(2,3)27-20)14-8-10-17(11-9-14)28(4,24)25/h5-12,20H,1-4H3
InChIKeyMKHOKOSEPTVVLW-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.84
Rot. Bonds4

About [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate

[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate (PubChem CID 18788490) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate
PubChem CID18788490
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate
SMILESCC(=O)OC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C21H21FO5S/c1-13(23)26-20-18(15-6-5-7-16(22)12-15)19(21(2,3)27-20)14-8-10-17(11-9-14)28(4,24)25/h5-12,20H,1-4H3
InChIKeyMKHOKOSEPTVVLW-UHFFFAOYSA-N
XLogP3.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate?
The IUPAC name of [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate (CID 18788490) is [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate.
What is the SMILES notation for [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate?
The canonical SMILES for [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate is CC(=O)OC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1.
What is the InChIKey of [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate?
The InChIKey is MKHOKOSEPTVVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5S/c1-13(23)26-20-18(15-6-5-7-16(22)12-15)19(21(2,3)27-20)14-8-10-17(11-9-14)28(4,24)25/h5-12,20H,1-4H3.
What are the key properties of [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate?
[3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate has a molecular weight of 404.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-yl] acetate is sourced from PubChem (CID 18788490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).