2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione

C14H12Cl2O5S — CID 14301658

IUPAC2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2O5S/c1-22(20,21)10-6-5-7(12(15)13(10)16)14(19)11-8(17)3-2-4-9(11)18/h5-6,11H,2-4H2,1H3
InChIKeyKGLFXXAPBUKOJN-UHFFFAOYSA-N
MW363.22 g/mol
LogP2.52
Rot. Bonds3

About 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione

2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione (PubChem CID 14301658) has the molecular formula C14H12Cl2O5S and a molecular weight of 363.22 g/mol. Its IUPAC name is 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
PubChem CID14301658
Molecular FormulaC14H12Cl2O5S
Molecular Weight363.22 g/mol
Exact Mass361.98
IUPAC Name2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2O5S/c1-22(20,21)10-6-5-7(12(15)13(10)16)14(19)11-8(17)3-2-4-9(11)18/h5-6,11H,2-4H2,1H3
InChIKeyKGLFXXAPBUKOJN-UHFFFAOYSA-N
XLogP2.52
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione (CID 14301658) is 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
The InChIKey is KGLFXXAPBUKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O5S/c1-22(20,21)10-6-5-7(12(15)13(10)16)14(19)11-8(17)3-2-4-9(11)18/h5-6,11H,2-4H2,1H3.
What are the key properties of 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione?
2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione has a molecular weight of 363.22 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 14301658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).