3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol

C19H22F2O4S — CID 54478927

IUPAC3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
SMILESCC1(C)OC(O)C(C2=CCC(F)(F)CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22F2O4S/c1-18(2)16(13-4-6-14(7-5-13)26(3,23)24)15(17(22)25-18)12-8-10-19(20,21)11-9-12/h4-8,17,22H,9-11H2,1-3H3
InChIKeyXNPRWBZDMBFBKT-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.72
Rot. Bonds3

About 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol

3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol (PubChem CID 54478927) has the molecular formula C19H22F2O4S and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
PubChem CID54478927
Molecular FormulaC19H22F2O4S
Molecular Weight384.44 g/mol
Exact Mass384.12
IUPAC Name3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
SMILESCC1(C)OC(O)C(C2=CCC(F)(F)CC2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H22F2O4S/c1-18(2)16(13-4-6-14(7-5-13)26(3,23)24)15(17(22)25-18)12-8-10-19(20,21)11-9-12/h4-8,17,22H,9-11H2,1-3H3
InChIKeyXNPRWBZDMBFBKT-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol with MolForge

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Related Compounds

{(7S)-7-ethyl-9-isopropoxy-7-methyl-8-[4-(methylsulfonyl)phenyl]-1,4,6-trioxaspiro[4.4]non-8-en-2-yl}methanol
CID 11661549
5,5-Dimethyl-3-(3-fluorophenyl)-2-hydroxy-4-(4-methylsulfonylphenyl)-2,5-dihydrofuran
CID 9863787
(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
CID 9950468
(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol
CID 15428513
3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788479
3-(4-fluorophenyl)-2-methoxy-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
CID 18788481
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2-propan-2-yloxy-2H-furan
CID 18788483
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfinylphenyl)-2H-furan-2-ol
CID 18788486
3-(4-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788488
2-Acetoxy-5,5-dimethyl-3-(3-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2,5-dihydrofuran
CID 18788490
5-ethyl-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788494
3-(3,4-Difluorophenyl)-4-(4-methylsulfonylphenyl)-2,5-dihydrofuran-2-ol
CID 18788497

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
The IUPAC name of 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol (CID 54478927) is 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol.
What is the SMILES notation for 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
The canonical SMILES for 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol is CC1(C)OC(O)C(C2=CCC(F)(F)CC2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
The InChIKey is XNPRWBZDMBFBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2O4S/c1-18(2)16(13-4-6-14(7-5-13)26(3,23)24)15(17(22)25-18)12-8-10-19(20,21)11-9-12/h4-8,17,22H,9-11H2,1-3H3.
What are the key properties of 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol?
3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol has a molecular weight of 384.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexen-1-yl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol is sourced from PubChem (CID 54478927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).