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

C19H19FO4S — CID 18788488

IUPAC3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
SMILESCC1(C)OC(O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO4S/c1-19(2)17(13-6-10-15(11-7-13)25(3,22)23)16(18(21)24-19)12-4-8-14(20)9-5-12/h4-11,18,21H,1-3H3
InChIKeyDDEGZBFUDUEMEA-UHFFFAOYSA-N
MW362.42 g/mol
LogP3.27
Rot. Bonds3

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

3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol (PubChem CID 18788488) has the molecular formula C19H19FO4S and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
PubChem CID18788488
Molecular FormulaC19H19FO4S
Molecular Weight362.42 g/mol
Exact Mass362.10
IUPAC Name3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
SMILESCC1(C)OC(O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO4S/c1-19(2)17(13-6-10-15(11-7-13)25(3,22)23)16(18(21)24-19)12-4-8-14(20)9-5-12/h4-11,18,21H,1-3H3
InChIKeyDDEGZBFUDUEMEA-UHFFFAOYSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
The IUPAC name of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol (CID 18788488) is 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
The canonical SMILES for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol is CC1(C)OC(O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
The InChIKey is DDEGZBFUDUEMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO4S/c1-19(2)17(13-6-10-15(11-7-13)25(3,22)23)16(18(21)24-19)12-4-8-14(20)9-5-12/h4-11,18,21H,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol has a molecular weight of 362.42 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol is sourced from PubChem (CID 18788488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).