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

C23H21FO4S — CID 135061264

IUPAC(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
SMILESCOc1ccc(C(=O)C[C@H](c2ccccc2)[C@H](F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21FO4S/c1-28-19-14-12-18(13-15-19)22(25)16-21(17-8-4-2-5-9-17)23(24)29(26,27)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-,23-/m1/s1
InChIKeyCRSUQXNWYHSTFO-FYYLOGMGSA-N
MW412.48 g/mol
LogP4.82
Rot. Bonds8

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

(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one (PubChem CID 135061264) has the molecular formula C23H21FO4S and a molecular weight of 412.48 g/mol. Its IUPAC name is (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
PubChem CID135061264
Molecular FormulaC23H21FO4S
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
SMILESCOc1ccc(C(=O)C[C@H](c2ccccc2)[C@H](F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H21FO4S/c1-28-19-14-12-18(13-15-19)22(25)16-21(17-8-4-2-5-9-17)23(24)29(26,27)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-,23-/m1/s1
InChIKeyCRSUQXNWYHSTFO-FYYLOGMGSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(Z)-3-(4-bromophenyl)-2-[(4-bromophenyl)methylsulfonyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 52948024
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-(4-methoxyphenyl)-3-phenylbutan-1-one?
The IUPAC name of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one (CID 135061264) is (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one.
What is the SMILES notation for (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
The canonical SMILES for (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one is COc1ccc(C(=O)C[C@H](c2ccccc2)[C@H](F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
The InChIKey is CRSUQXNWYHSTFO-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H21FO4S/c1-28-19-14-12-18(13-15-19)22(25)16-21(17-8-4-2-5-9-17)23(24)29(26,27)20-10-6-3-7-11-20/h2-15,21,23H,16H2,1H3/t21-,23-/m1/s1.
What are the key properties of (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one?
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one has a molecular weight of 412.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one is sourced from PubChem (CID 135061264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).