4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one

C18H17BrO4S — CID 139771454

IUPAC4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCC1(Br)C=CC=C(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)C1
InChIInChI=1S/C18H17BrO4S/c1-18(19)9-3-4-13(10-18)16-15(11-23-17(16)20)12-5-7-14(8-6-12)24(2,21)22/h3-9H,10-11H2,1-2H3
InChIKeyNRKOOETYAYCFFA-UHFFFAOYSA-N
MW409.30 g/mol
LogP3.44
Rot. Bonds3

About 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one

4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 139771454) has the molecular formula C18H17BrO4S and a molecular weight of 409.30 g/mol. Its IUPAC name is 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID139771454
Molecular FormulaC18H17BrO4S
Molecular Weight409.30 g/mol
Exact Mass408.00
IUPAC Name4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCC1(Br)C=CC=C(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)C1
InChIInChI=1S/C18H17BrO4S/c1-18(19)9-3-4-13(10-18)16-15(11-23-17(16)20)12-5-7-14(8-6-12)24(2,21)22/h3-9H,10-11H2,1-2H3
InChIKeyNRKOOETYAYCFFA-UHFFFAOYSA-N
XLogP3.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 167598957
[2-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
CID 10406946
3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one
CID 53379501
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid
CID 101079919
1-[2-(4-chlorophenyl)-4,4-dimethylcyclopenten-1-yl]-4-methylsulfonylbenzene
CID 10155469
N-diazo-4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfonamide
CID 11473296
6-(4-iodophenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hept-5-ene
CID 18933968
3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 10292154
4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385727
7-(4-methylsulfonylphenyl)-6-phenylspiro[3.4]oct-6-ene
CID 18933961
1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
CID 67744512

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one (CID 139771454) is 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is CC1(Br)C=CC=C(C2=C(c3ccc(S(C)(=O)=O)cc3)COC2=O)C1.
What is the InChIKey of 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is NRKOOETYAYCFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4S/c1-18(19)9-3-4-13(10-18)16-15(11-23-17(16)20)12-5-7-14(8-6-12)24(2,21)22/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one?
4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 409.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-5-methylcyclohexa-1,3-dien-1-yl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 139771454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).