[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate

C30H22O8S — CID 516784

IUPAC[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)c1cccc(S(=O)(=O)c2cccc(C(=O)COC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C30H22O8S/c31-27(19-37-29(33)21-9-3-1-4-10-21)23-13-7-15-25(17-23)39(35,36)26-16-8-14-24(18-26)28(32)20-38-30(34)22-11-5-2-6-12-22/h1-18H,19-20H2
InChIKeyGVZIKXFDOKNAHI-UHFFFAOYSA-N
MW542.57 g/mol
LogP4.60
Rot. Bonds10

About [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate

[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate (PubChem CID 516784) has the molecular formula C30H22O8S and a molecular weight of 542.57 g/mol. Its IUPAC name is [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate
PubChem CID516784
Molecular FormulaC30H22O8S
Molecular Weight542.57 g/mol
Exact Mass542.10
IUPAC Name[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)c1cccc(S(=O)(=O)c2cccc(C(=O)COC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C30H22O8S/c31-27(19-37-29(33)21-9-3-1-4-10-21)23-13-7-15-25(17-23)39(35,36)26-16-8-14-24(18-26)28(32)20-38-30(34)22-11-5-2-6-12-22/h1-18H,19-20H2
InChIKeyGVZIKXFDOKNAHI-UHFFFAOYSA-N
XLogP4.60
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 8676222
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
phenacyl 4-aminobenzoate
CID 781350
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(4-chlorophenyl)-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595941
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2363973

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate (CID 516784) is [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)c1cccc(S(=O)(=O)c2cccc(C(=O)COC(=O)c3ccccc3)c2)c1.
What is the InChIKey of [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate?
The InChIKey is GVZIKXFDOKNAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O8S/c31-27(19-37-29(33)21-9-3-1-4-10-21)23-13-7-15-25(17-23)39(35,36)26-16-8-14-24(18-26)28(32)20-38-30(34)22-11-5-2-6-12-22/h1-18H,19-20H2.
What are the key properties of [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate?
[2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate has a molecular weight of 542.57 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(2-benzoyloxyacetyl)phenyl]sulfonylphenyl]-2-oxoethyl] benzoate is sourced from PubChem (CID 516784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).