3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one

C22H20O4S — CID 2883891

IUPAC3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-26-19-14-12-17(13-15-19)21(23)16-22(18-8-4-2-5-9-18)27(24,25)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
InChIKeyKBYAGQKRHVQDRW-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.48
Rot. Bonds7

About 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one

3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one (PubChem CID 2883891) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one
PubChem CID2883891
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-26-19-14-12-17(13-15-19)21(23)16-22(18-8-4-2-5-9-18)27(24,25)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
InChIKeyKBYAGQKRHVQDRW-UHFFFAOYSA-N
XLogP4.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one (CID 2883891) is 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one is COc1ccc(C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
The InChIKey is KBYAGQKRHVQDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-26-19-14-12-17(13-15-19)21(23)16-22(18-8-4-2-5-9-18)27(24,25)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one?
3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one has a molecular weight of 380.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-methoxyphenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 2883891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).