[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate

C23H19ClO6S — CID 3833491

IUPAC[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H19ClO6S/c1-16-2-12-21(13-3-16)31(27,28)30-20-10-6-18(7-11-20)22(25)15-29-23(26)14-17-4-8-19(24)9-5-17/h2-13H,14-15H2,1H3
InChIKeyVZYJELXYKYKQOP-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.38
Rot. Bonds8

About [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate

[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate (PubChem CID 3833491) has the molecular formula C23H19ClO6S and a molecular weight of 458.92 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
PubChem CID3833491
Molecular FormulaC23H19ClO6S
Molecular Weight458.92 g/mol
Exact Mass458.06
IUPAC Name[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H19ClO6S/c1-16-2-12-21(13-3-16)31(27,28)30-20-10-6-18(7-11-20)22(25)15-29-23(26)14-17-4-8-19(24)9-5-17/h2-13H,14-15H2,1H3
InChIKeyVZYJELXYKYKQOP-UHFFFAOYSA-N
XLogP4.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2339654
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
CID 5233673
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 3827304
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
CID 160909879
[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
CID 20845226
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40875970
[2-(3-methoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 4087893
(4-benzoylphenyl) 4-chlorobenzenesulfonate
CID 7314216
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-phenylphenyl)acetate
CID 7704319
2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11438271

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate (CID 3833491) is [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate is Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
The InChIKey is VZYJELXYKYKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO6S/c1-16-2-12-21(13-3-16)31(27,28)30-20-10-6-18(7-11-20)22(25)15-29-23(26)14-17-4-8-19(24)9-5-17/h2-13H,14-15H2,1H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate?
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate has a molecular weight of 458.92 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 3833491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).