[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone

C25H19F3O4S — CID 59052517

IUPAC[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)C2=C(C(F)(F)F)O[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H19F3O4S/c1-16-12-14-19(15-13-16)33(30,31)23-20(17-8-4-2-5-9-17)22(32-24(23)25(26,27)28)21(29)18-10-6-3-7-11-18/h2-15,20,22H,1H3/t20-,22+/m0/s1
InChIKeyLAXZWQIPAZGOBY-RBBKRZOGSA-N
MW472.48 g/mol
LogP5.61
Rot. Bonds5

About [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone

[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (PubChem CID 59052517) has the molecular formula C25H19F3O4S and a molecular weight of 472.48 g/mol. Its IUPAC name is [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
PubChem CID59052517
Molecular FormulaC25H19F3O4S
Molecular Weight472.48 g/mol
Exact Mass472.10
IUPAC Name[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)C2=C(C(F)(F)F)O[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C25H19F3O4S/c1-16-12-14-19(15-13-16)33(30,31)23-20(17-8-4-2-5-9-17)22(32-24(23)25(26,27)28)21(29)18-10-6-3-7-11-18/h2-15,20,22H,1H3/t20-,22+/m0/s1
InChIKeyLAXZWQIPAZGOBY-RBBKRZOGSA-N
XLogP5.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168712
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495945
[(2R,3S)-3,5-diphenyl-4-(trifluoromethylsulfonyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 101521512
[(2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052377
methyl (2R,3S)-3-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052379
methyl (2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-carboxylate
CID 59052519
[(2R,3S)-3-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052520
[(2R,3S)-3-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052670
[(2R,3S)-3-(3-chlorophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052806
[(2R,3S)-3-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone
CID 59052808
[1-(4-Methylphenyl)sulfonyl-2-oxo-2-phenylethyl] trifluoromethanesulfonate
CID 177855351
[2-Oxo-2-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylethyl] trifluoromethanesulfonate
CID 177855352

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The IUPAC name of [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone (CID 59052517) is [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)C2=C(C(F)(F)F)O[C@@H](C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
The InChIKey is LAXZWQIPAZGOBY-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H19F3O4S/c1-16-12-14-19(15-13-16)33(30,31)23-20(17-8-4-2-5-9-17)22(32-24(23)25(26,27)28)21(29)18-10-6-3-7-11-18/h2-15,20,22H,1H3/t20-,22+/m0/s1.
What are the key properties of [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone?
[(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone has a molecular weight of 472.48 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-(trifluoromethyl)-2,3-dihydrofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 59052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).