4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

C13H13BrO4S — CID 18385727

IUPAC4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(Br)C1=O
InChIInChI=1S/C13H13BrO4S/c1-13(2)12(15)10(14)11(18-13)8-4-6-9(7-5-8)19(3,16)17/h4-7H,1-3H3
InChIKeyZMHQTZLKBMAMKU-UHFFFAOYSA-N
MW345.21 g/mol
LogP2.53
Rot. Bonds2

About 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one

4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (PubChem CID 18385727) has the molecular formula C13H13BrO4S and a molecular weight of 345.21 g/mol. Its IUPAC name is 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.

Molecular Properties

Compound Name4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
PubChem CID18385727
Molecular FormulaC13H13BrO4S
Molecular Weight345.21 g/mol
Exact Mass343.97
IUPAC Name4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(Br)C1=O
InChIInChI=1S/C13H13BrO4S/c1-13(2)12(15)10(14)11(18-13)8-4-6-9(7-5-8)19(3,16)17/h4-7H,1-3H3
InChIKeyZMHQTZLKBMAMKU-UHFFFAOYSA-N
XLogP2.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The IUPAC name of 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one (CID 18385727) is 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one.
What is the SMILES notation for 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The canonical SMILES for 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(Br)C1=O.
What is the InChIKey of 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
The InChIKey is ZMHQTZLKBMAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4S/c1-13(2)12(15)10(14)11(18-13)8-4-6-9(7-5-8)19(3,16)17/h4-7H,1-3H3.
What are the key properties of 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one?
4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one has a molecular weight of 345.21 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one is sourced from PubChem (CID 18385727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).