1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene

C24H26O6S3 — CID 153470127

IUPAC1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)C(S(=O)(=O)c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C24H26O6S3/c1-16-6-8-21(9-7-16)31(25,26)24(32(27,28)22-12-17(2)10-18(3)13-22)33(29,30)23-14-19(4)11-20(5)15-23/h6-15,24H,1-5H3
InChIKeyYFBNJTANCYLQAE-UHFFFAOYSA-N
MW506.67 g/mol
LogP4.23
Rot. Bonds6

About 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene

1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene (PubChem CID 153470127) has the molecular formula C24H26O6S3 and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
PubChem CID153470127
Molecular FormulaC24H26O6S3
Molecular Weight506.67 g/mol
Exact Mass506.09
IUPAC Name1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene
SMILESCc1ccc(S(=O)(=O)C(S(=O)(=O)c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C24H26O6S3/c1-16-6-8-21(9-7-16)31(25,26)24(32(27,28)22-12-17(2)10-18(3)13-22)33(29,30)23-14-19(4)11-20(5)15-23/h6-15,24H,1-5H3
InChIKeyYFBNJTANCYLQAE-UHFFFAOYSA-N
XLogP4.23
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-(1,2-dibromoethylsulfonyl)-4-methylbenzene
CID 13203012
[chloro-(4-methylphenyl)sulfonylmethyl]-trimethylsilane
CID 15914587
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
CID 121217021
1-(1-cyclopropylethylsulfonyl)-4-methylbenzene
CID 135078085
2-fluoro-2-(4-methylphenyl)sulfonylethanol
CID 115030535
(2S,3S,4R)-1-(4-methylphenyl)sulfonylpentane-1,2,3,4,5-pentol
CID 171061381

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene?
The IUPAC name of 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene (CID 153470127) is 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene?
The canonical SMILES for 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene is Cc1ccc(S(=O)(=O)C(S(=O)(=O)c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene?
The InChIKey is YFBNJTANCYLQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O6S3/c1-16-6-8-21(9-7-16)31(25,26)24(32(27,28)22-12-17(2)10-18(3)13-22)33(29,30)23-14-19(4)11-20(5)15-23/h6-15,24H,1-5H3.
What are the key properties of 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene?
1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene has a molecular weight of 506.67 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)sulfonyl-(4-methylphenyl)sulfonylmethyl]sulfonyl-3,5-dimethylbenzene is sourced from PubChem (CID 153470127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).