3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione

C15H16O5S — CID 98903991

IUPAC3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C15H16O5S/c1-9(16)15(10(2)17)21(19,20)13-7-5-12(6-8-13)14(18)11-3-4-11/h5-8,11,15H,3-4H2,1-2H3
InChIKeyHYYVHHDJXPDXNY-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.60
Rot. Bonds6

About 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione

3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione (PubChem CID 98903991) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione
PubChem CID98903991
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC Name3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C15H16O5S/c1-9(16)15(10(2)17)21(19,20)13-7-5-12(6-8-13)14(18)11-3-4-11/h5-8,11,15H,3-4H2,1-2H3
InChIKeyHYYVHHDJXPDXNY-UHFFFAOYSA-N
XLogP1.60
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyclopropanecarbonyl)phenyl]sulfonylpropanoic acid
CID 82165157
2-[4-(cyclopropanecarbonyl)phenyl]sulfonyl-2-methylpropanoic acid
CID 82165183
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
methyl 2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetate
CID 82165154
2-[4-(cyclopropanecarbonyl)phenyl]sulfonylacetamide
CID 82165153
4-(4-carboxycyclohexanecarbonyl)benzoic acid
CID 71338600
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 55707770
cyclopropyl-(4-piperazin-1-ylsulfonylphenyl)methanone
CID 82165047
[4-(4-chlorophenyl)phenyl]-cyclopropylmethanone
CID 39358836
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
4-(cyclopropanecarbonyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 82165049
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione?
The IUPAC name of 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione (CID 98903991) is 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione.
What is the SMILES notation for 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione?
The canonical SMILES for 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione is CC(=O)C(C(C)=O)S(=O)(=O)c1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione?
The InChIKey is HYYVHHDJXPDXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-9(16)15(10(2)17)21(19,20)13-7-5-12(6-8-13)14(18)11-3-4-11/h5-8,11,15H,3-4H2,1-2H3.
What are the key properties of 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione?
3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione has a molecular weight of 308.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonyl)phenyl]sulfonylpentane-2,4-dione is sourced from PubChem (CID 98903991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).