4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one

C22H19ClO4S — CID 102365951

IUPAC4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(CCS(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClO4S/c23-18-11-13-19(14-12-18)27-21(22(24)17-7-3-1-4-8-17)15-16-28(25,26)20-9-5-2-6-10-20/h1-14,21H,15-16H2
InChIKeyAOCSOIUQKWELEZ-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.83
Rot. Bonds8

About 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one

4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one (PubChem CID 102365951) has the molecular formula C22H19ClO4S and a molecular weight of 414.91 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one
PubChem CID102365951
Molecular FormulaC22H19ClO4S
Molecular Weight414.91 g/mol
Exact Mass414.07
IUPAC Name4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one
SMILESO=C(c1ccccc1)C(CCS(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClO4S/c23-18-11-13-19(14-12-18)27-21(22(24)17-7-3-1-4-8-17)15-16-28(25,26)20-9-5-2-6-10-20/h1-14,21H,15-16H2
InChIKeyAOCSOIUQKWELEZ-UHFFFAOYSA-N
XLogP4.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one?
The IUPAC name of 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one (CID 102365951) is 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one is O=C(c1ccccc1)C(CCS(=O)(=O)c1ccccc1)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one?
The InChIKey is AOCSOIUQKWELEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO4S/c23-18-11-13-19(14-12-18)27-21(22(24)17-7-3-1-4-8-17)15-16-28(25,26)20-9-5-2-6-10-20/h1-14,21H,15-16H2.
What are the key properties of 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one?
4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one has a molecular weight of 414.91 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-(4-chlorophenoxy)-1-phenylbutan-1-one is sourced from PubChem (CID 102365951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).