[4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone

C33H22F4O4S — CID 58690157

IUPAC[4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5c(F)c(F)c(C)c(F)c5F)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H22F4O4S/c1-19-3-5-21(6-4-19)22-7-9-23(10-8-22)32(38)24-11-13-25(14-12-24)41-26-15-17-27(18-16-26)42(39,40)33-30(36)28(34)20(2)29(35)31(33)37/h3-18H,1-2H3
InChIKeyJYTKKZLPUSUHDY-UHFFFAOYSA-N
MW590.59 g/mol
LogP8.38
Rot. Bonds7

About [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone

[4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone (PubChem CID 58690157) has the molecular formula C33H22F4O4S and a molecular weight of 590.59 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
PubChem CID58690157
Molecular FormulaC33H22F4O4S
Molecular Weight590.59 g/mol
Exact Mass590.12
IUPAC Name[4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5c(F)c(F)c(C)c(F)c5F)cc4)cc3)cc2)cc1
InChIInChI=1S/C33H22F4O4S/c1-19-3-5-21(6-4-19)22-7-9-23(10-8-22)32(38)24-11-13-25(14-12-24)41-26-15-17-27(18-16-26)42(39,40)33-30(36)28(34)20(2)29(35)31(33)37/h3-18H,1-2H3
InChIKeyJYTKKZLPUSUHDY-UHFFFAOYSA-N
XLogP8.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Methanone, (4-(4-(methylsulfonyl)phenoxy)phenyl)phenyl-
CID 514878
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-3-[4-(propan-2-yl)phenyl]propan-1-one
CID 2884293
4-({4-[(4-Fluorobenzoyl)oxy]phenyl}sulfonyl)phenyl 4-fluorobenzoate
CID 1714942
4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135061264
4,4-Bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061404
(3R,4R)-4-(benzenesulfonyl)-4-fluoro-1,3-bis(4-methoxyphenyl)butan-1-one
CID 135061585
10-(5-benzoyl-2-methoxyphenyl)-10H-phenoxathiin-10-ium trifluoromethanesulfonate
CID 165436444
3-[[2-(4-Methylsulfonylphenoxy)phenyl]methyl]-2-phenylchromen-4-one
CID 177644748
1-(4-Methoxyphenyl)-3-[(4-methylphenyl)sulfonyl]-3-phenylpropan-1-one
CID 2884181
3-[4-(Benzyloxy)phenyl]-1-(4-fluorophenyl)-3-(phenylsulfonyl)propan-1-one
CID 2884294
(4-Fluorophenyl)-[2-[4-(4-fluorophenyl)sulfonylphenoxy]phenyl]methanone
CID 19809318

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone?
The IUPAC name of [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone (CID 58690157) is [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone?
The canonical SMILES for [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone is Cc1ccc(-c2ccc(C(=O)c3ccc(Oc4ccc(S(=O)(=O)c5c(F)c(F)c(C)c(F)c5F)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone?
The InChIKey is JYTKKZLPUSUHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F4O4S/c1-19-3-5-21(6-4-19)22-7-9-23(10-8-22)32(38)24-11-13-25(14-12-24)41-26-15-17-27(18-16-26)42(39,40)33-30(36)28(34)20(2)29(35)31(33)37/h3-18H,1-2H3.
What are the key properties of [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone?
[4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone has a molecular weight of 590.59 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl]-[4-[4-(2,3,5,6-tetrafluoro-4-methylphenyl)sulfonylphenoxy]phenyl]methanone is sourced from PubChem (CID 58690157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).