3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol

C19H18F2O6S2 — CID 67588791

IUPAC3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol
SMILESCC1(C)OC(O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(=O)(=O)S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F2O6S2/c1-19(2)17(11-4-6-15(7-5-11)29(25,26)28(3,23)24)16(18(22)27-19)12-8-13(20)10-14(21)9-12/h4-10,18,22H,1-3H3
InChIKeyZVZJACVZGAGYNK-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.74
Rot. Bonds4

About 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol

3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol (PubChem CID 67588791) has the molecular formula C19H18F2O6S2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol
PubChem CID67588791
Molecular FormulaC19H18F2O6S2
Molecular Weight444.48 g/mol
Exact Mass444.05
IUPAC Name3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol
SMILESCC1(C)OC(O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(=O)(=O)S(C)(=O)=O)cc1
InChIInChI=1S/C19H18F2O6S2/c1-19(2)17(11-4-6-15(7-5-11)29(25,26)28(3,23)24)16(18(22)27-19)12-8-13(20)10-14(21)9-12/h4-10,18,22H,1-3H3
InChIKeyZVZJACVZGAGYNK-UHFFFAOYSA-N
XLogP2.74
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-3-(4-fluorophenyl)-5-methyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 18788494
6-(3-cyano-5-fluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine-2-sulfonic acid
CID 150637759
3-[(5-chloro-2-pyridinyl)oxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan-2-ol
CID 54134407
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-prop-1-en-2-yloxyfuran-2-one
CID 15542188
4-(2-fluoro-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 10156493
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
4-(3-chloro-5-fluorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385917
5,5-dimethyl-3-(4-methylphenyl)-4-(4-methylsulfonylphenyl)furan-2-one
CID 22002642
6-(3,5-difluorophenyl)-4,4-dimethyl-1,2-dihydro-3,1-benzoxazine
CID 142652577
1,3,5-trifluoro-2-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
CID 22917374
3-(3,4-difluorophenyl)-5-ethyl-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 16666105
3-(3,4-difluorophenyl)-5-methoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
CID 21472758

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol?
The IUPAC name of 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol (CID 67588791) is 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol.
What is the SMILES notation for 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol?
The canonical SMILES for 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol is CC1(C)OC(O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(=O)(=O)S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol?
The InChIKey is ZVZJACVZGAGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O6S2/c1-19(2)17(11-4-6-15(7-5-11)29(25,26)28(3,23)24)16(18(22)27-19)12-8-13(20)10-14(21)9-12/h4-10,18,22H,1-3H3.
What are the key properties of 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol?
3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol has a molecular weight of 444.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylsulfonylphenyl)-2H-furan-2-ol is sourced from PubChem (CID 67588791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).