1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene

C25H28O6S3 — CID 69003799

IUPAC1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(CS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28O6S3/c1-19-4-10-22(11-5-19)32(26,27)17-16-25(34(30,31)24-14-8-21(3)9-15-24)18-33(28,29)23-12-6-20(2)7-13-23/h4-15,25H,16-18H2,1-3H3
InChIKeyRMZLLJSQMACFNS-UHFFFAOYSA-N
MW520.69 g/mol
LogP4.09
Rot. Bonds9

About 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene

1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene (PubChem CID 69003799) has the molecular formula C25H28O6S3 and a molecular weight of 520.69 g/mol. Its IUPAC name is 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
PubChem CID69003799
Molecular FormulaC25H28O6S3
Molecular Weight520.69 g/mol
Exact Mass520.10
IUPAC Name1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)CCC(CS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H28O6S3/c1-19-4-10-22(11-5-19)32(26,27)17-16-25(34(30,31)24-14-8-21(3)9-15-24)18-33(28,29)23-12-6-20(2)7-13-23/h4-15,25H,16-18H2,1-3H3
InChIKeyRMZLLJSQMACFNS-UHFFFAOYSA-N
XLogP4.09
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
CID 70500415
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
CID 159982191
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
1-(2,3-dibromopropylsulfonyl)-4-methylbenzene
CID 15697980
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid
CID 19609073
3-amino-4-(4-methylphenyl)sulfonylbutan-1-ol
CID 64898402

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene?
The IUPAC name of 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene (CID 69003799) is 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene.
What is the SMILES notation for 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene is Cc1ccc(S(=O)(=O)CCC(CS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene?
The InChIKey is RMZLLJSQMACFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6S3/c1-19-4-10-22(11-5-19)32(26,27)17-16-25(34(30,31)24-14-8-21(3)9-15-24)18-33(28,29)23-12-6-20(2)7-13-23/h4-15,25H,16-18H2,1-3H3.
What are the key properties of 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene?
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene has a molecular weight of 520.69 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene is sourced from PubChem (CID 69003799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).