4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene

C35H34F6O2S — CID 146371641

IUPAC4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(c2ccc(CCc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C35H34F6O2S/c1-21-7-13-29(17-23(21)3)33(34(36,37)38,35(39,40)41)30-14-11-27(25(5)18-30)9-10-28-12-16-32(20-26(28)6)44(42,43)31-15-8-22(2)24(4)19-31/h7-8,11-20H,9-10H2,1-6H3
InChIKeyOQUMIIZJEGSGRK-UHFFFAOYSA-N
MW632.71 g/mol
LogP9.57
Rot. Bonds7

About 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene

4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene (PubChem CID 146371641) has the molecular formula C35H34F6O2S and a molecular weight of 632.71 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
PubChem CID146371641
Molecular FormulaC35H34F6O2S
Molecular Weight632.71 g/mol
Exact Mass632.22
IUPAC Name4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
SMILESCc1ccc(C(c2ccc(CCc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C35H34F6O2S/c1-21-7-13-29(17-23(21)3)33(34(36,37)38,35(39,40)41)30-14-11-27(25(5)18-30)9-10-28-12-16-32(20-26(28)6)44(42,43)31-15-8-22(2)24(4)19-31/h7-8,11-20H,9-10H2,1-6H3
InChIKeyOQUMIIZJEGSGRK-UHFFFAOYSA-N
XLogP9.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethyl-3-methylphenyl)sulfonyl-1,2-dimethylbenzene
CID 90181116
4-(3,4-dimethylphenoxy)-1-[2-[4-[2-[4-[2-[4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-3-methylphenyl]propan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene
CID 123849934
bis(3,4-dimethylphenyl)methanone;4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenoxy)phenoxy]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene
CID 159397283
4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
CID 54517400
bis(3,4-dimethylphenyl)methanone;bis(1,2-dimethylbenzene-5-ide);4-(3,4-dimethylphenoxy)-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-(3,4-dimethylphenyl)sulfonyl-1,2-dimethylbenzene;yttrium
CID 160863172
1-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-[2-[5-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]ethyl]-2-methylbenzene
CID 134525177
1-methyl-2-[2-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-4-(trifluoromethyl)benzene
CID 123542451
4-[2-(3,4-diiodophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene
CID 153123968
4-[1,1,1,3,3,3-hexafluoro-2-(3-methylphenyl)propan-2-yl]-1,2-dimethylbenzene
CID 58193383
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-[9-(4-hydroxy-3-methylphenyl)fluoren-9-yl]-2-methylphenol;5-(3-hydroxy-4-methylphenyl)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
CID 158006071
4-(3,4-dimethylphenyl)sulfonyl-2-methylphenol
CID 20719205
[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate
CID 159439163

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene (CID 146371641) is 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene is Cc1ccc(C(c2ccc(CCc3ccc(S(=O)(=O)c4ccc(C)c(C)c4)cc3C)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
The InChIKey is OQUMIIZJEGSGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6O2S/c1-21-7-13-29(17-23(21)3)33(34(36,37)38,35(39,40)41)30-14-11-27(25(5)18-30)9-10-28-12-16-32(20-26(28)6)44(42,43)31-15-8-22(2)24(4)19-31/h7-8,11-20H,9-10H2,1-6H3.
What are the key properties of 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene?
4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene has a molecular weight of 632.71 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-(3,4-dimethylphenyl)sulfonyl-2-methylphenyl]ethyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene is sourced from PubChem (CID 146371641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).