3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one

C15H14Cl2O4S — CID 142105848

IUPAC3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C15H14Cl2O4S/c1-8-12(22(2,20)21)7-6-9(14(8)17)15(19)13-10(16)4-3-5-11(13)18/h6-7H,3-5H2,1-2H3
InChIKeyZMZYXSAAIFVZKP-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.48
Rot. Bonds3

About 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one

3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one (PubChem CID 142105848) has the molecular formula C15H14Cl2O4S and a molecular weight of 361.25 g/mol. Its IUPAC name is 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
PubChem CID142105848
Molecular FormulaC15H14Cl2O4S
Molecular Weight361.25 g/mol
Exact Mass360.00
IUPAC Name3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C15H14Cl2O4S/c1-8-12(22(2,20)21)7-6-9(14(8)17)15(19)13-10(16)4-3-5-11(13)18/h6-7H,3-5H2,1-2H3
InChIKeyZMZYXSAAIFVZKP-UHFFFAOYSA-N
XLogP3.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulcotrione
CID 91760
2-Chloro-3-methyl-4-methylthioacetophenone
CID 23213262
1-(2-Chloro-4-methanesulphonyl-3-methyl-phenyl)ethanone
CID 23213263
3-(2-Chloro-4-(methylsulfonyl)benzoyl)bicyclo(3.2.1)octane-2,4-dione
CID 11210445
(4-Chlorophenyl)-(5-ethyl-2-methylsulfinylphenyl)methanone
CID 13838782
(4-Chlorophenyl)-(5-ethyl-2-methylsulfonylphenyl)methanone
CID 13838783
1-(2-Chloro-4-(methylsulfanyl)phenyl)ethan-1-one
CID 61794434
1-Chloro-4-methyl-10,10-dioxothioxanthen-9-one
CID 10541717
Benzoyl chloride, 2-chloro-4-(methylsulfonyl)-
CID 11128804
1-(2-Chloro-4(methylsulfonyl)phenyl)ethanone
CID 59868682
(1R,6R)-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[4.1.0]heptane-2,4-dione
CID 76312483
2-[2-Chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethylsulfanylmethyl)benzoyl]cyclohexane-1,3-dione
CID 140017192

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one?
The IUPAC name of 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one (CID 142105848) is 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one is Cc1c(S(C)(=O)=O)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl.
What is the InChIKey of 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one?
The InChIKey is ZMZYXSAAIFVZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O4S/c1-8-12(22(2,20)21)7-6-9(14(8)17)15(19)13-10(16)4-3-5-11(13)18/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one?
3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one has a molecular weight of 361.25 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohex-2-en-1-one is sourced from PubChem (CID 142105848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).