(2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione

C16H19ClO5S — CID 67601239

IUPAC(2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc(S(C)(=O)=O)cc1Cl)C(=O)C(C)C
InChIInChI=1S/C16H19ClO5S/c1-5-22-9-13(15(18)10(2)3)16(19)12-7-6-11(8-14(12)17)23(4,20)21/h6-10H,5H2,1-4H3/b13-9-
InChIKeyCTPGFXRWEVOSFJ-LCYFTJDESA-N
MW358.84 g/mol
LogP3.07
Rot. Bonds7

About (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione

(2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione (PubChem CID 67601239) has the molecular formula C16H19ClO5S and a molecular weight of 358.84 g/mol. Its IUPAC name is (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione
PubChem CID67601239
Molecular FormulaC16H19ClO5S
Molecular Weight358.84 g/mol
Exact Mass358.06
IUPAC Name(2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc(S(C)(=O)=O)cc1Cl)C(=O)C(C)C
InChIInChI=1S/C16H19ClO5S/c1-5-22-9-13(15(18)10(2)3)16(19)12-7-6-11(8-14(12)17)23(4,20)21/h6-10H,5H2,1-4H3/b13-9-
InChIKeyCTPGFXRWEVOSFJ-LCYFTJDESA-N
XLogP3.07
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Sulcotrione
CID 91760
Benzobicyclon
CID 11236201
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
2-Chloro-4-(methylsulfonyl)benzaldehyde
CID 2761084
1-(2-Chloro-4-(methylsulfanyl)phenyl)ethan-1-one
CID 61794434
(1S,5R)-3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one
CID 23634402
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
Bicyclo(3.2.1)oct-3-en-2-one, 3-(2-chloro-4-(methylsulfonyl)benzoyl)-4-(phenylthio)-
CID 93939457
2-(2-Chloro-4-methylsulfonylbenzoyl)-5-(trifluoromethyl)cyclohexane-1,3-dione
CID 154263827
2-(2-Chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane
CID 175596138

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione?
The IUPAC name of (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione (CID 67601239) is (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione.
What is the SMILES notation for (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione?
The canonical SMILES for (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione is CCO/C=C(\C(=O)c1ccc(S(C)(=O)=O)cc1Cl)C(=O)C(C)C.
What is the InChIKey of (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione?
The InChIKey is CTPGFXRWEVOSFJ-LCYFTJDESA-N. The full InChI is InChI=1S/C16H19ClO5S/c1-5-22-9-13(15(18)10(2)3)16(19)12-7-6-11(8-14(12)17)23(4,20)21/h6-10H,5H2,1-4H3/b13-9-.
What are the key properties of (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione?
(2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione has a molecular weight of 358.84 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(2-chloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)-4-methylpentane-1,3-dione is sourced from PubChem (CID 67601239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).