2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene

C22H18F4O5S2 — CID 10345941

IUPAC2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H18F4O5S2/c1-14(2)15-7-10-17(11-8-15)32(27,28)20-12-9-16(31-22(24,25)26)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14H,1-2H3
InChIKeyJDTUYPOUSIKMCH-UHFFFAOYSA-N
MW502.51 g/mol
LogP5.51
Rot. Bonds6

About 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene

2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene (PubChem CID 10345941) has the molecular formula C22H18F4O5S2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
PubChem CID10345941
Molecular FormulaC22H18F4O5S2
Molecular Weight502.51 g/mol
Exact Mass502.05
IUPAC Name2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C22H18F4O5S2/c1-14(2)15-7-10-17(11-8-15)32(27,28)20-12-9-16(31-22(24,25)26)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14H,1-2H3
InChIKeyJDTUYPOUSIKMCH-UHFFFAOYSA-N
XLogP5.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 759355
(S)-trifluoro-N-(1-(4-(2-(2-fluorophenylsulfonyl)-4-(trifluoromethoxy)phenylsulfonyl)phenyl)ethyl)methanesulfonamide
CID 10349119
Rac-1,1,1-trifluoro-2-(4-(4-methoxyphenylsulfonyl)phenyl)propan-2-ol
CID 52946026
US9771320, Example 127
CID 118220718
2-[4-[4-(Trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 122188545
4-(4-Methoxy-benzenesulfonyl)-biphenyl
CID 680106
1-[(2S)-1,1-bis(benzenesulfonyl)-1-fluorobut-3-en-2-yl]-3-methoxybenzene
CID 44519315
1-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)but-1-enyl]-4-methoxybenzene
CID 101401560
1-(4-Fluorophenyl)-4-(4-methoxyphenyl)sulfonyl-2-methylbenzene
CID 102218720
2-(2-fluorophenyl)-1-methoxy-3-[(S)-(4-methylphenyl)sulfinyl]benzene
CID 135027066
[(E)-3,3,3-trifluoro-1-(3-fluorophenyl)-1-(4-methoxyphenyl)prop-1-en-2-yl] 4-methylbenzenesulfonate
CID 135053911
(Z)-1-((1,1-difluoro-5-phenylpent-2-en-2-yl)sulfonyl)-4-methoxybenzene
CID 162623283

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene (CID 10345941) is 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene is CC(C)c1ccc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene?
The InChIKey is JDTUYPOUSIKMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O5S2/c1-14(2)15-7-10-17(11-8-15)32(27,28)20-12-9-16(31-22(24,25)26)13-21(20)33(29,30)19-6-4-3-5-18(19)23/h3-14H,1-2H3.
What are the key properties of 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene?
2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene has a molecular weight of 502.51 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfonyl-1-(4-propan-2-ylphenyl)sulfonyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 10345941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).