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

C20H21FO3S2 — CID 18788478

IUPAC3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESCSC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C20H21FO3S2/c1-20(2)18(13-8-10-16(11-9-13)26(4,22)23)17(19(24-20)25-3)14-6-5-7-15(21)12-14/h5-12,19H,1-4H3
InChIKeyQXIWRKHDVFJTBN-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.64
Rot. Bonds4

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

3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan (PubChem CID 18788478) has the molecular formula C20H21FO3S2 and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan
PubChem CID18788478
Molecular FormulaC20H21FO3S2
Molecular Weight392.52 g/mol
Exact Mass392.09
IUPAC Name3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESCSC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C20H21FO3S2/c1-20(2)18(13-8-10-16(11-9-13)26(4,22)23)17(19(24-20)25-3)14-6-5-7-15(21)12-14/h5-12,19H,1-4H3
InChIKeyQXIWRKHDVFJTBN-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.64
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-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan?
The IUPAC name of 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan (CID 18788478) is 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan.
What is the SMILES notation for 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan?
The canonical SMILES for 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan is CSC1OC(C)(C)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan?
The InChIKey is QXIWRKHDVFJTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3S2/c1-20(2)18(13-8-10-16(11-9-13)26(4,22)23)17(19(24-20)25-3)14-6-5-7-15(21)12-14/h5-12,19H,1-4H3.
What are the key properties of 3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan?
3-(3-fluorophenyl)-5,5-dimethyl-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan has a molecular weight of 392.52 g/mol, XLogP of 4.64, 4 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-2-methylsulfanyl-4-(4-methylsulfonylphenyl)-2H-furan is sourced from PubChem (CID 18788478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).