2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene

C28H42O2S — CID 70023124

IUPAC2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C28H42O2S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-31(29,30)28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3
InChIKeyXLUUKYPELYUONN-UHFFFAOYSA-N
MW442.71 g/mol
LogP8.28
Rot. Bonds8

About 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene

2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene (PubChem CID 70023124) has the molecular formula C28H42O2S and a molecular weight of 442.71 g/mol. Its IUPAC name is 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
PubChem CID70023124
Molecular FormulaC28H42O2S
Molecular Weight442.71 g/mol
Exact Mass442.29
IUPAC Name2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene
SMILESCC(C)c1cc(C(C)C)c(CS(=O)(=O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIInChI=1S/C28H42O2S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-31(29,30)28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3
InChIKeyXLUUKYPELYUONN-UHFFFAOYSA-N
XLogP8.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

sodium [2-[2,6-di(propan-2-yl)phenyl]acetyl]-[[2,4,6-tri(propan-2-yl)phenyl]methylsulfonyl]azanide
CID 23672573
N-[2,6-di(propan-2-yl)phenyl]-N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 22636077
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127
[2,6-di(propan-2-yl)phenyl]-[2-[2,4,6-tri(propan-2-yl)phenyl]ethylsulfonyl]carbamic acid
CID 67667794
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
CID 143865267
triphenyl-[[2,4,6-tri(propan-2-yl)phenyl]methyl]phosphanium
CID 86735896
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
ethyl-bis[2,4,6-tri(propan-2-yl)phenyl]silanylium
CID 102529639
2-methyl-6-propan-2-ylbenzenesulfonamide
CID 43173644

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene (CID 70023124) is 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene is CC(C)c1cc(C(C)C)c(CS(=O)(=O)c2c(C(C)C)cccc2C(C)C)c(C(C)C)c1.
What is the InChIKey of 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is XLUUKYPELYUONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-31(29,30)28-23(18(3)4)12-11-13-24(28)19(5)6/h11-15,17-21H,16H2,1-10H3.
What are the key properties of 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene?
2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 442.71 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-di(propan-2-yl)phenyl]sulfonylmethyl]-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 70023124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).