1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene

C26H22O6S3 — CID 2252474

IUPAC1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O6S3/c1-19-3-7-21(8-4-19)33(27,28)23-11-15-25(16-12-23)35(31,32)26-17-13-24(14-18-26)34(29,30)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKeyOIQILABLZYBKKB-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.80
Rot. Bonds6

About 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene

1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene (PubChem CID 2252474) has the molecular formula C26H22O6S3 and a molecular weight of 526.66 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
PubChem CID2252474
Molecular FormulaC26H22O6S3
Molecular Weight526.66 g/mol
Exact Mass526.06
IUPAC Name1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22O6S3/c1-19-3-7-21(8-4-19)33(27,28)23-11-15-25(16-12-23)35(31,32)26-17-13-24(14-18-26)34(29,30)22-9-5-20(2)6-10-22/h3-18H,1-2H3
InChIKeyOIQILABLZYBKKB-UHFFFAOYSA-N
XLogP4.80
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
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-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
bis(4-(4-methylphenyl)sulfonylphenol);molecular hydrogen;hydrochloride
CID 160552688

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene (CID 2252474) is 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
The InChIKey is OIQILABLZYBKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O6S3/c1-19-3-7-21(8-4-19)33(27,28)23-11-15-25(16-12-23)35(31,32)26-17-13-24(14-18-26)34(29,30)22-9-5-20(2)6-10-22/h3-18H,1-2H3.
What are the key properties of 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene has a molecular weight of 526.66 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene is sourced from PubChem (CID 2252474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).