4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one

C18H13ClF2O4S — CID 18754596

IUPAC4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCc1cc(C2=C(c3cc(F)c(S(C)(=O)=O)c(F)c3)COC2=O)ccc1Cl
InChIInChI=1S/C18H13ClF2O4S/c1-9-5-10(3-4-13(9)19)16-12(8-25-18(16)22)11-6-14(20)17(15(21)7-11)26(2,23)24/h3-7H,8H2,1-2H3
InChIKeyYNNDNKRHZAJHBP-UHFFFAOYSA-N
MW398.81 g/mol
LogP3.80
Rot. Bonds3

About 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one

4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18754596) has the molecular formula C18H13ClF2O4S and a molecular weight of 398.81 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18754596
Molecular FormulaC18H13ClF2O4S
Molecular Weight398.81 g/mol
Exact Mass398.02
IUPAC Name4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCc1cc(C2=C(c3cc(F)c(S(C)(=O)=O)c(F)c3)COC2=O)ccc1Cl
InChIInChI=1S/C18H13ClF2O4S/c1-9-5-10(3-4-13(9)19)16-12(8-25-18(16)22)11-6-14(20)17(15(21)7-11)26(2,23)24/h3-7H,8H2,1-2H3
InChIKeyYNNDNKRHZAJHBP-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-difluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 18754853
4-[4-(3,5-dimethylphenyl)-5-oxo-2H-furan-3-yl]-2,6-difluorobenzenesulfonamide
CID 22746313
2,6-difluoro-4-[4-[4-methyl-3-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22746827
3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 10292154
4-cyclopentyl-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754719
2,6-difluoro-4-[4-(3-fluorophenyl)-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745720
4-(3-methyl-4-methylsulfanylphenyl)-3-(3-methyl-4-methylsulfonylphenyl)-2H-furan-5-one
CID 10178375
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
2,6-difluoro-4-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-2H-furan-3-yl]benzenesulfonamide
CID 22747367
4-(3,5-dichlorophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
CID 18754519
4-[4-(4-chloro-3-methoxyphenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22746994
3-(4-chlorophenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)-5-methyl-1,2-oxazole
CID 22746037

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 18754596) is 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is Cc1cc(C2=C(c3cc(F)c(S(C)(=O)=O)c(F)c3)COC2=O)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is YNNDNKRHZAJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2O4S/c1-9-5-10(3-4-13(9)19)16-12(8-25-18(16)22)11-6-14(20)17(15(21)7-11)26(2,23)24/h3-7H,8H2,1-2H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 398.81 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18754596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).