2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione

C14H13ClO5S — CID 54455763

IUPAC2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl
InChIInChI=1S/C14H13ClO5S/c1-21(19,20)11-7-2-4-8(13(11)15)14(18)12-9(16)5-3-6-10(12)17/h2,4,7,12H,3,5-6H2,1H3
InChIKeyWYBOEKNVZYWCQJ-UHFFFAOYSA-N
MW328.77 g/mol
LogP1.86
Rot. Bonds3

About 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione

2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione (PubChem CID 54455763) has the molecular formula C14H13ClO5S and a molecular weight of 328.77 g/mol. Its IUPAC name is 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
PubChem CID54455763
Molecular FormulaC14H13ClO5S
Molecular Weight328.77 g/mol
Exact Mass328.02
IUPAC Name2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl
InChIInChI=1S/C14H13ClO5S/c1-21(19,20)11-7-2-4-8(13(11)15)14(18)12-9(16)5-3-6-10(12)17/h2,4,7,12H,3,5-6H2,1H3
InChIKeyWYBOEKNVZYWCQJ-UHFFFAOYSA-N
XLogP1.86
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 51.86
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-(2-chlorobenzoyl)cyclohexane-1,3-dione
CID 14301628
2-[2-chloro-4-(methyl-methylidene-oxo-λ6-sulfanyl)-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 162565130
2-[2-(nitromethylsulfonyl)benzoyl]cyclohexane-1,3-dione
CID 22498045
2-(2-chloro-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-5,5-dimethylcyclohexane-1,3-dione
CID 54350123
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 90133693
2-[3-[2-chloro-3-(2,6-dioxocyclohexanecarbonyl)-6-ethylsulfonylphenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetonitrile
CID 22572653
3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
CID 142105848
ethyl 2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexanecarbonyl)-6-methylsulfonylbenzenecarboximidate
CID 174413637
3-(2-chloro-3-methoxy-4-methylsulfonylbenzoyl)-6-(hydroxymethyl)-1-methoxypiperidine-2,4-dione
CID 139695118
2-(4-chloro-2-ethylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohexane-1,3-dione
CID 139911848
1-(2-chloro-6-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117487595
2-chloro-3-hydroxy-4-methylsulfonylbenzoic acid
CID 11172758

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione (CID 54455763) is 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione is CS(=O)(=O)c1cccc(C(=O)C2C(=O)CCCC2=O)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
The InChIKey is WYBOEKNVZYWCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO5S/c1-21(19,20)11-7-2-4-8(13(11)15)14(18)12-9(16)5-3-6-10(12)17/h2,4,7,12H,3,5-6H2,1H3.
What are the key properties of 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione has a molecular weight of 328.77 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylsulfonylbenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 54455763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).