1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione

C14H14Cl2O4S — CID 18977968

IUPAC1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione
SMILESCC1(C(=O)CC(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1
InChIInChI=1S/C14H14Cl2O4S/c1-14(5-6-14)11(18)7-9(17)8-3-4-10(21(2,19)20)13(16)12(8)15/h3-4H,5-7H2,1-2H3
InChIKeyQHQFXORYLKXBCR-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.34
Rot. Bonds5

About 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione

1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione (PubChem CID 18977968) has the molecular formula C14H14Cl2O4S and a molecular weight of 349.24 g/mol. Its IUPAC name is 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione
PubChem CID18977968
Molecular FormulaC14H14Cl2O4S
Molecular Weight349.24 g/mol
Exact Mass348.00
IUPAC Name1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione
SMILESCC1(C(=O)CC(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1
InChIInChI=1S/C14H14Cl2O4S/c1-14(5-6-14)11(18)7-9(17)8-3-4-10(21(2,19)20)13(16)12(8)15/h3-4H,5-7H2,1-2H3
InChIKeyQHQFXORYLKXBCR-UHFFFAOYSA-N
XLogP3.34
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione?
The IUPAC name of 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione (CID 18977968) is 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione.
What is the SMILES notation for 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione?
The canonical SMILES for 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione is CC1(C(=O)CC(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)CC1.
What is the InChIKey of 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione?
The InChIKey is QHQFXORYLKXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O4S/c1-14(5-6-14)11(18)7-9(17)8-3-4-10(21(2,19)20)13(16)12(8)15/h3-4H,5-7H2,1-2H3.
What are the key properties of 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione?
1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione has a molecular weight of 349.24 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloro-4-methylsulfonylphenyl)-3-(1-methylcyclopropyl)propane-1,3-dione is sourced from PubChem (CID 18977968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).