3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one

C16H17BrO4S — CID 18385950

IUPAC3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(Br)C(=O)C3(CCCCC3)O2)cc1
InChIInChI=1S/C16H17BrO4S/c1-22(19,20)12-7-5-11(6-8-12)14-13(17)15(18)16(21-14)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyXWLVKJIFSBHYLC-UHFFFAOYSA-N
MW385.28 g/mol
LogP3.46
Rot. Bonds2

About 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one

3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one (PubChem CID 18385950) has the molecular formula C16H17BrO4S and a molecular weight of 385.28 g/mol. Its IUPAC name is 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
PubChem CID18385950
Molecular FormulaC16H17BrO4S
Molecular Weight385.28 g/mol
Exact Mass384.00
IUPAC Name3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(Br)C(=O)C3(CCCCC3)O2)cc1
InChIInChI=1S/C16H17BrO4S/c1-22(19,20)12-7-5-11(6-8-12)14-13(17)15(18)16(21-14)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3
InChIKeyXWLVKJIFSBHYLC-UHFFFAOYSA-N
XLogP3.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.46
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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Related Compounds

4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385727
N-methyl-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121496267
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
CID 18386162
4-(4-ethylsulfonylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385593
4-(cyclopropylmethoxy)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 139415586
4-(furan-2-yl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11739063
2,2-diethyl-5-(4-methylsulfonylphenyl)-4-thiophen-3-ylfuran-3-one
CID 18385934
5-methyl-2-[2-(4-methylsulfonylphenyl)spiro[4.4]nona-1,3-dien-3-yl]pyridine
CID 22907575
3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
CID 11837042
2,2-dimethyl-4-(6-methyl-2-pyridinyl)-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385734
6-(3,4-dimethylphenyl)-5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-diene
CID 22907400

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one (CID 18385950) is 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one is CS(=O)(=O)c1ccc(C2=C(Br)C(=O)C3(CCCCC3)O2)cc1.
What is the InChIKey of 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
The InChIKey is XWLVKJIFSBHYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO4S/c1-22(19,20)12-7-5-11(6-8-12)14-13(17)15(18)16(21-14)9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3.
What are the key properties of 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one?
3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one has a molecular weight of 385.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methylsulfonylphenyl)-1-oxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 18385950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).