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

C22H22O4S — CID 11326538

IUPAC2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCCC3)O2)cc1
InChIInChI=1S/C22H22O4S/c1-27(24,25)18-12-10-17(11-13-18)20-19(16-8-4-2-5-9-16)21(23)22(26-20)14-6-3-7-15-22/h2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKeyCNFJWHFRNQKWQV-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.26
Rot. Bonds3

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

2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one (PubChem CID 11326538) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one
PubChem CID11326538
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Name2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCCC3)O2)cc1
InChIInChI=1S/C22H22O4S/c1-27(24,25)18-12-10-17(11-13-18)20-19(16-8-4-2-5-9-16)21(23)22(26-20)14-6-3-7-15-22/h2,4-5,8-13H,3,6-7,14-15H2,1H3
InChIKeyCNFJWHFRNQKWQV-UHFFFAOYSA-N
XLogP4.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.26
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

Polmacoxib
CID 9841854
5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
4-(3,5-difluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9864551
3-Benzyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10108931
3-Benzoyl-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156006
2-(3,5-Difluoro-phenoxy)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10594921
(4-(Methylsulfonyl)phenyl)-2-phenoxycyclopent-2-enone
CID 10758665
6-Ethylsulfanyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 10249568
3-(4-Methanesulfonyl-phenyl)-6-methyl-4-phenyl-pyran-2-one
CID 11175192
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
6-Isopropyl-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
CID 11485473

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one (CID 11326538) is 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one is CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCCC3)O2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one?
The InChIKey is CNFJWHFRNQKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-27(24,25)18-12-10-17(11-13-18)20-19(16-8-4-2-5-9-16)21(23)22(26-20)14-6-3-7-15-22/h2,4-5,8-13H,3,6-7,14-15H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one?
2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one has a molecular weight of 382.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-phenyl-1-oxaspiro[4.5]dec-2-en-4-one is sourced from PubChem (CID 11326538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).