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

C22H20O4S — CID 3135155

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

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

3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one (PubChem CID 3135155) has the molecular formula C22H20O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
PubChem CID3135155
Molecular FormulaC22H20O4S
Molecular Weight380.47 g/mol
Exact Mass380.11
IUPAC Name3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20O4S/c1-26-19-14-12-18(13-15-19)22(16-21(23)17-8-4-2-5-9-17)27(24,25)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3
InChIKeyUKAUPWVVVABNBV-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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Related Compounds

3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 2885001
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
CID 23965199
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
3-(4-aminophenyl)sulfonyl-1,3-diphenylpropan-1-one
CID 69294859
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
3-(4-bromophenyl)sulfonyl-3-[4-(dimethylamino)phenyl]-1-phenylpropan-1-one
CID 2943484
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
2-(4-methoxyphenyl)sulfonyl-2-phenylethanamine
CID 16642172

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one (CID 3135155) is 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
The InChIKey is UKAUPWVVVABNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4S/c1-26-19-14-12-18(13-15-19)22(16-21(23)17-8-4-2-5-9-17)27(24,25)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one?
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-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)-3-(4-methoxyphenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 3135155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).