(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one

C24H23FO5S — CID 135061585

IUPAC(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)[C@H](F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23FO5S/c1-29-19-12-8-17(9-13-19)22(16-23(26)18-10-14-20(30-2)15-11-18)24(25)31(27,28)21-6-4-3-5-7-21/h3-15,22,24H,16H2,1-2H3/t22-,24-/m1/s1
InChIKeyXRCUSCZKZHJDJY-ISKFKSNPSA-N
MW442.51 g/mol
LogP4.83
Rot. Bonds9

About (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one

(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one (PubChem CID 135061585) has the molecular formula C24H23FO5S and a molecular weight of 442.51 g/mol. Its IUPAC name is (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
PubChem CID135061585
Molecular FormulaC24H23FO5S
Molecular Weight442.51 g/mol
Exact Mass442.13
IUPAC Name(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)[C@H](F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H23FO5S/c1-29-19-12-8-17(9-13-19)22(16-23(26)18-10-14-20(30-2)15-11-18)24(25)31(27,28)21-6-4-3-5-7-21/h3-15,22,24H,16H2,1-2H3/t22-,24-/m1/s1
InChIKeyXRCUSCZKZHJDJY-ISKFKSNPSA-N
XLogP4.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4'-Methoxy-2-(phenylsulfonyl)acetophenone
CID 4271571
1-(3-Methoxyphenyl)-2-(phenylsulfonyl)ethanone
CID 16750524
Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1,3-Diarylprop-2-yn-1-one, 17c
CID 11523431
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
Ethanone, 1-(4-(4-(methylsulfonyl)phenoxy)phenyl)-
CID 514879
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-methoxyphenyl)methylene)-, 1,1-dioxide, (Z)-
CID 6449208
1,3-Diarylprop-2-yn-1-one, 13j
CID 11370434
2-(Benzenesulfonylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 2768907
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one?
The IUPAC name of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one (CID 135061585) is (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one?
The canonical SMILES for (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one is COc1ccc(C(=O)C[C@H](c2ccc(OC)cc2)[C@H](F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one?
The InChIKey is XRCUSCZKZHJDJY-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H23FO5S/c1-29-19-12-8-17(9-13-19)22(16-23(26)18-10-14-20(30-2)15-11-18)24(25)31(27,28)21-6-4-3-5-7-21/h3-15,22,24H,16H2,1-2H3/t22-,24-/m1/s1.
What are the key properties of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one?
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one has a molecular weight of 442.51 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 135061585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).