1,2,3-tris-(4-methylphenyl)sulfonylbenzene

C27H24O6S3 — CID 18699518

IUPAC1,2,3-tris-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(C)cc3)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24O6S3/c1-19-7-13-22(14-8-19)34(28,29)25-5-4-6-26(35(30,31)23-15-9-20(2)10-16-23)27(25)36(32,33)24-17-11-21(3)12-18-24/h4-18H,1-3H3
InChIKeyCVUQWRQOSWSBNR-UHFFFAOYSA-N
MW540.68 g/mol
LogP5.11
Rot. Bonds6

About 1,2,3-tris-(4-methylphenyl)sulfonylbenzene

1,2,3-tris-(4-methylphenyl)sulfonylbenzene (PubChem CID 18699518) has the molecular formula C27H24O6S3 and a molecular weight of 540.68 g/mol. Its IUPAC name is 1,2,3-tris-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name1,2,3-tris-(4-methylphenyl)sulfonylbenzene
PubChem CID18699518
Molecular FormulaC27H24O6S3
Molecular Weight540.68 g/mol
Exact Mass540.07
IUPAC Name1,2,3-tris-(4-methylphenyl)sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(C)cc3)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24O6S3/c1-19-7-13-22(14-8-19)34(28,29)25-5-4-6-26(35(30,31)23-15-9-20(2)10-16-23)27(25)36(32,33)24-17-11-21(3)12-18-24/h4-18H,1-3H3
InChIKeyCVUQWRQOSWSBNR-UHFFFAOYSA-N
XLogP5.11
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
1,2,3-tris[(4-methoxyphenyl)sulfonyl]benzene
CID 91532312
2-(4-methylphenyl)sulfonylphenol
CID 10879464
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
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-phenylphenyl)sulfonylbenzene
CID 2801718

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 1,2,3-tris-(4-methylphenyl)sulfonylbenzene (CID 18699518) is 1,2,3-tris-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 1,2,3-tris-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 1,2,3-tris-(4-methylphenyl)sulfonylbenzene is Cc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(C)cc3)c2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,2,3-tris-(4-methylphenyl)sulfonylbenzene?
The InChIKey is CVUQWRQOSWSBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6S3/c1-19-7-13-22(14-8-19)34(28,29)25-5-4-6-26(35(30,31)23-15-9-20(2)10-16-23)27(25)36(32,33)24-17-11-21(3)12-18-24/h4-18H,1-3H3.
What are the key properties of 1,2,3-tris-(4-methylphenyl)sulfonylbenzene?
1,2,3-tris-(4-methylphenyl)sulfonylbenzene has a molecular weight of 540.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 18699518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).