3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one

C22H19FO4S — CID 2885001

IUPAC3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19FO4S/c1-27-19-13-9-17(10-14-19)22(28(25,26)20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3
InChIKeyMYPSECYPRNTVMA-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.62
Rot. Bonds7

About 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one

3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 2885001) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID2885001
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19FO4S/c1-27-19-13-9-17(10-14-19)22(28(25,26)20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3
InChIKeyMYPSECYPRNTVMA-UHFFFAOYSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 1187637
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-phenylpropan-1-one
CID 2884181
(3S)-3-(benzenesulfonyl)-1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 1368123
(3S)-3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 1129019
(3R)-4,4-bis(benzenesulfonyl)-3-(4-fluorophenyl)-1-phenylbutan-1-one
CID 132524867
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
3-(4-methylphenyl)sulfonyl-1-phenyl-3-(4-propoxyphenyl)propan-1-one
CID 23965199
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
4-fluoro-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
CID 9156809
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one (CID 2885001) is 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(C(CC(=O)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is MYPSECYPRNTVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4S/c1-27-19-13-9-17(10-14-19)22(28(25,26)20-5-3-2-4-6-20)15-21(24)16-7-11-18(23)12-8-16/h2-14,22H,15H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
3-(benzenesulfonyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 398.46 g/mol, XLogP of 4.62, 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-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 2885001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).