[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate

C18H17ClO6S — CID 24979800

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCOC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO6S/c1-24-18(21)12-13-2-6-15(7-3-13)25-17(20)10-11-26(22,23)16-8-4-14(19)5-9-16/h2-9H,10-12H2,1H3
InChIKeyPJRZNOQEUAXGRJ-UHFFFAOYSA-N
MW396.85 g/mol
LogP2.82
Rot. Bonds7

About [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate

[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 24979800) has the molecular formula C18H17ClO6S and a molecular weight of 396.85 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID24979800
Molecular FormulaC18H17ClO6S
Molecular Weight396.85 g/mol
Exact Mass396.04
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCOC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO6S/c1-24-18(21)12-13-2-6-15(7-3-13)25-17(20)10-11-26(22,23)16-8-4-14(19)5-9-16/h2-9H,10-12H2,1H3
InChIKeyPJRZNOQEUAXGRJ-UHFFFAOYSA-N
XLogP2.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
4-(4-(4-(Methylsulfonyl)phenyl)-2,5-dioxo-2,5-dihydrofuran-3-yl)phenyl acetate
CID 25116315
[4-(2-Methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982821
[4-[(E)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-oxoprop-1-enyl]phenyl] acetate
CID 52946994
(5Z)-3-(2-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-4-(4-methylsulfonylphenyl)furan-2-one
CID 71740591
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]-3-chlorophenyl]acetate
CID 145967600
(4-benzylphenyl) 2-[4-[(E)-3-(benzenesulfonyl)prop-2-enoxy]phenyl]acetate
CID 145987739
[4-(Trifluoromethyl)phenyl] 3-(4-chlorophenyl)sulfonylbutanoate
CID 2739097
Methyl 2-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetate
CID 11164837
Methyl alpha-(p-chlorophenoxy)-alpha-[p-(p-methylsulfonylphenoxy)phenyl]acetate
CID 12531879
Methyl (p-chlorophenoxy)[p-(p-chlorophenylsulfinyl)phenyl]acetate
CID 12531901
4-[(4-Chlorophenyl)sulfonylmethyl]chromen-2-one
CID 70690428

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 24979800) is [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate is COC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is PJRZNOQEUAXGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO6S/c1-24-18(21)12-13-2-6-15(7-3-13)25-17(20)10-11-26(22,23)16-8-4-14(19)5-9-16/h2-9H,10-12H2,1H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 396.85 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 24979800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).