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

C18H13BrF2O4S — CID 18754547

IUPAC4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3cc(F)c(S(C)(=O)=O)cc3F)COC2=O)cc1Br
InChIInChI=1S/C18H13BrF2O4S/c1-9-3-4-10(5-13(9)19)17-12(8-25-18(17)22)11-6-15(21)16(7-14(11)20)26(2,23)24/h3-7H,8H2,1-2H3
InChIKeySFAZLALZNOZAHN-UHFFFAOYSA-N
MW443.27 g/mol
LogP3.91
Rot. Bonds3

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

4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18754547) has the molecular formula C18H13BrF2O4S and a molecular weight of 443.27 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18754547
Molecular FormulaC18H13BrF2O4S
Molecular Weight443.27 g/mol
Exact Mass441.97
IUPAC Name4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCc1ccc(C2=C(c3cc(F)c(S(C)(=O)=O)cc3F)COC2=O)cc1Br
InChIInChI=1S/C18H13BrF2O4S/c1-9-3-4-10(5-13(9)19)17-12(8-25-18(17)22)11-6-15(21)16(7-14(11)20)26(2,23)24/h3-7H,8H2,1-2H3
InChIKeySFAZLALZNOZAHN-UHFFFAOYSA-N
XLogP3.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 53.91
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 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 18754547) is 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is Cc1ccc(C2=C(c3cc(F)c(S(C)(=O)=O)cc3F)COC2=O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is SFAZLALZNOZAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2O4S/c1-9-3-4-10(5-13(9)19)17-12(8-25-18(17)22)11-6-15(21)16(7-14(11)20)26(2,23)24/h3-7H,8H2,1-2H3.
What are the key properties of 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 443.27 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18754547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).