1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene

C20H23F3O4S2 — CID 126710675

IUPAC1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene
SMILESCC(C)c1cc(CC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C20H23F3O4S2/c1-13(2)17-9-15(10-19(12-17)28(4,24)25)8-14(3)16-6-5-7-18(11-16)29(26,27)20(21,22)23/h5-7,9-14H,8H2,1-4H3
InChIKeyAEGNGYKNVRYHOJ-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.85
Rot. Bonds6

About 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene

1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene (PubChem CID 126710675) has the molecular formula C20H23F3O4S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene.

Molecular Properties

Compound Name1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene
PubChem CID126710675
Molecular FormulaC20H23F3O4S2
Molecular Weight448.53 g/mol
Exact Mass448.10
IUPAC Name1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene
SMILESCC(C)c1cc(CC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2)cc(S(C)(=O)=O)c1
InChIInChI=1S/C20H23F3O4S2/c1-13(2)17-9-15(10-19(12-17)28(4,24)25)8-14(3)16-6-5-7-18(11-16)29(26,27)20(21,22)23/h5-7,9-14H,8H2,1-4H3
InChIKeyAEGNGYKNVRYHOJ-UHFFFAOYSA-N
XLogP4.85
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butylsulfonyl-3-propan-2-ylbenzene
CID 155313432
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
1-propan-2-yl-3-[(2S)-2-[3-[2-[4-(trifluoromethyl)phenyl]propyl]phenyl]propyl]benzene
CID 178057958
4-[2-(3-methylsulfonylphenyl)propyl]-2H-triazole
CID 112717688
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498
2-oxo-3-[3-(trifluoromethylsulfonyl)phenyl]pentanedioic acid
CID 170261722
(1S)-2,2,2-trifluoro-1-(3-methylsulfonylphenyl)ethanamine;hydrochloride
CID 162344458
1-(2-methoxyethylsulfonyl)-3-propan-2-ylbenzene
CID 176665964
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
CID 61098206
N-[[3-[1-(3-cyano-5-propan-2-ylphenyl)propan-2-yl]phenyl]methyl]methanesulfonamide
CID 134370030
1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene
CID 126710075

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene?
The IUPAC name of 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene (CID 126710675) is 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene.
What is the SMILES notation for 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene?
The canonical SMILES for 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene is CC(C)c1cc(CC(C)c2cccc(S(=O)(=O)C(F)(F)F)c2)cc(S(C)(=O)=O)c1.
What is the InChIKey of 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene?
The InChIKey is AEGNGYKNVRYHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3O4S2/c1-13(2)17-9-15(10-19(12-17)28(4,24)25)8-14(3)16-6-5-7-18(11-16)29(26,27)20(21,22)23/h5-7,9-14H,8H2,1-4H3.
What are the key properties of 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene?
1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene has a molecular weight of 448.53 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-propan-2-yl-5-[2-[3-(trifluoromethylsulfonyl)phenyl]propyl]benzene is sourced from PubChem (CID 126710675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).