6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione

C13H13ClO4S — CID 90901089

IUPAC6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)C=Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H13ClO4S/c1-9(15)7-11(16)5-3-10-4-6-13(12(14)8-10)19(2,17)18/h3-6,8H,7H2,1-2H3
InChIKeyYBSKYEOOKNVZDA-UHFFFAOYSA-N
MW300.76 g/mol
LogP2.30
Rot. Bonds5

About 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione

6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione (PubChem CID 90901089) has the molecular formula C13H13ClO4S and a molecular weight of 300.76 g/mol. Its IUPAC name is 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione
PubChem CID90901089
Molecular FormulaC13H13ClO4S
Molecular Weight300.76 g/mol
Exact Mass300.02
IUPAC Name6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione
SMILESCC(=O)CC(=O)C=Cc1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C13H13ClO4S/c1-9(15)7-11(16)5-3-10-4-6-13(12(14)8-10)19(2,17)18/h3-6,8H,7H2,1-2H3
InChIKeyYBSKYEOOKNVZDA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione?
The IUPAC name of 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione (CID 90901089) is 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione.
What is the SMILES notation for 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione?
The canonical SMILES for 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione is CC(=O)CC(=O)C=Cc1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione?
The InChIKey is YBSKYEOOKNVZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4S/c1-9(15)7-11(16)5-3-10-4-6-13(12(14)8-10)19(2,17)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione?
6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-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 6-(3-chloro-4-methylsulfonylphenyl)hex-5-ene-2,4-dione is sourced from PubChem (CID 90901089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).