3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan

C22H25FO4S — CID 18788483

IUPAC3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan
SMILESCC(C)OC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C22H25FO4S/c1-14(2)26-21-19(16-7-6-8-17(23)13-16)20(22(3,4)27-21)15-9-11-18(12-10-15)28(5,24)25/h6-14,21H,1-5H3
InChIKeyIUIXRXUTLABYPM-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.70
Rot. Bonds5

About 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan

3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan (PubChem CID 18788483) has the molecular formula C22H25FO4S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan
PubChem CID18788483
Molecular FormulaC22H25FO4S
Molecular Weight404.50 g/mol
Exact Mass404.15
IUPAC Name3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan
SMILESCC(C)OC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C22H25FO4S/c1-14(2)26-21-19(16-7-6-8-17(23)13-16)20(22(3,4)27-21)15-9-11-18(12-10-15)28(5,24)25/h6-14,21H,1-5H3
InChIKeyIUIXRXUTLABYPM-UHFFFAOYSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-propan-2-yloxy-2H-furan?
The IUPAC name of 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan (CID 18788483) is 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan.
What is the SMILES notation for 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan?
The canonical SMILES for 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan is CC(C)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)-2-propan-2-yloxy-2H-furan?
The InChIKey is IUIXRXUTLABYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4S/c1-14(2)26-21-19(16-7-6-8-17(23)13-16)20(22(3,4)27-21)15-9-11-18(12-10-15)28(5,24)25/h6-14,21H,1-5H3.
What are the key properties of 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan?
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan has a molecular weight of 404.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan is sourced from PubChem (CID 18788483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).