1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione

C13H13ClO4S — CID 11012052

IUPAC1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CC(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C13H13ClO4S/c1-19(17,18)9-4-5-10(11(14)6-9)13(16)7-12(15)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyHFUINZCBVCHATK-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.30
Rot. Bonds5

About 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione

1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione (PubChem CID 11012052) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione.

Molecular Properties

Compound Name1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione
PubChem CID11012052
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CC(=O)C2CC2)c(Cl)c1
InChIInChI=1S/C13H13ClO4S/c1-19(17,18)9-4-5-10(11(14)6-9)13(16)7-12(15)8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyHFUINZCBVCHATK-UHFFFAOYSA-N
XLogP2.30
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 52.30
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-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
The IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione (CID 11012052) is 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione.
What is the SMILES notation for 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
The canonical SMILES for 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione is CS(=O)(=O)c1ccc(C(=O)CC(=O)C2CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
The InChIKey is HFUINZCBVCHATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4S/c1-19(17,18)9-4-5-10(11(14)6-9)13(16)7-12(15)8-2-3-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione?
1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione has a molecular weight of 300.76 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylsulfonylphenyl)-3-cyclopropylpropane-1,3-dione is sourced from PubChem (CID 11012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).