3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate

C23H19ClO5S — CID 55822858

IUPAC3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate
SMILESO=C(OCCCS(=O)(=O)c1ccccc1)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClO5S/c24-18-13-11-17(12-14-18)22(25)20-9-4-5-10-21(20)23(26)29-15-6-16-30(27,28)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyAXBRKKYDTZQEEF-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.59
Rot. Bonds8

About 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate

3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate (PubChem CID 55822858) has the molecular formula C23H19ClO5S and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate.

Molecular Properties

Compound Name3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate
PubChem CID55822858
Molecular FormulaC23H19ClO5S
Molecular Weight442.92 g/mol
Exact Mass442.06
IUPAC Name3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate
SMILESO=C(OCCCS(=O)(=O)c1ccccc1)c1ccccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClO5S/c24-18-13-11-17(12-14-18)22(25)20-9-4-5-10-21(20)23(26)29-15-6-16-30(27,28)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2
InChIKeyAXBRKKYDTZQEEF-UHFFFAOYSA-N
XLogP4.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(4-chlorobenzoyl)benzoate
CID 175281654
benzyl 2-(4-chlorobenzoyl)benzoate
CID 2375754
phenacyl 2-(4-chlorobenzoyl)benzoate
CID 2586328
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
3-(benzenesulfonyl)propyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 55822092
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
2-(4-bromophenoxy)ethyl 2-(4-chlorobenzoyl)benzoate
CID 2548738
3-phenylpropyl 4-chlorobenzoate
CID 576426
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23793601
[2-(N-methylanilino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2715062
(2,5-dimethylphenyl)methyl 2-(4-chlorobenzoyl)benzoate
CID 7891565
1-chloro-4-[2-[2-(4-chlorophenyl)sulfonylethylperoxy]ethylsulfonyl]benzene
CID 71390594

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate?
The IUPAC name of 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate (CID 55822858) is 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate.
What is the SMILES notation for 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate?
The canonical SMILES for 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate is O=C(OCCCS(=O)(=O)c1ccccc1)c1ccccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate?
The InChIKey is AXBRKKYDTZQEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO5S/c24-18-13-11-17(12-14-18)22(25)20-9-4-5-10-21(20)23(26)29-15-6-16-30(27,28)19-7-2-1-3-8-19/h1-5,7-14H,6,15-16H2.
What are the key properties of 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate?
3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate has a molecular weight of 442.92 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)propyl 2-(4-chlorobenzoyl)benzoate is sourced from PubChem (CID 55822858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).