1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene

C28H26O2S — CID 70523232

IUPAC1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene
SMILESCc1ccccc1-c1ccc(CS(=O)(=O)Cc2ccc(-c3ccccc3C)cc2)cc1
InChIInChI=1S/C28H26O2S/c1-21-7-3-5-9-27(21)25-15-11-23(12-16-25)19-31(29,30)20-24-13-17-26(18-14-24)28-10-6-4-8-22(28)2/h3-18H,19-20H2,1-2H3
InChIKeyGUZDUBYZNYCBQP-UHFFFAOYSA-N
MW426.58 g/mol
LogP6.75
Rot. Bonds6

About 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene

1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene (PubChem CID 70523232) has the molecular formula C28H26O2S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene.

Molecular Properties

Compound Name1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene
PubChem CID70523232
Molecular FormulaC28H26O2S
Molecular Weight426.58 g/mol
Exact Mass426.17
IUPAC Name1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene
SMILESCc1ccccc1-c1ccc(CS(=O)(=O)Cc2ccc(-c3ccccc3C)cc2)cc1
InChIInChI=1S/C28H26O2S/c1-21-7-3-5-9-27(21)25-15-11-23(12-16-25)19-31(29,30)20-24-13-17-26(18-14-24)28-10-6-4-8-22(28)2/h3-18H,19-20H2,1-2H3
InChIKeyGUZDUBYZNYCBQP-UHFFFAOYSA-N
XLogP6.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene?
The IUPAC name of 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene (CID 70523232) is 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene.
What is the SMILES notation for 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene?
The canonical SMILES for 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene is Cc1ccccc1-c1ccc(CS(=O)(=O)Cc2ccc(-c3ccccc3C)cc2)cc1.
What is the InChIKey of 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene?
The InChIKey is GUZDUBYZNYCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2S/c1-21-7-3-5-9-27(21)25-15-11-23(12-16-25)19-31(29,30)20-24-13-17-26(18-14-24)28-10-6-4-8-22(28)2/h3-18H,19-20H2,1-2H3.
What are the key properties of 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene?
1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene has a molecular weight of 426.58 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[[4-(2-methylphenyl)phenyl]methylsulfonylmethyl]phenyl]benzene is sourced from PubChem (CID 70523232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).