1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene

C28H26O2S — CID 54050844

IUPAC1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene
SMILESCc1ccc(C(c2ccccc2)S(=O)(=O)C(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H26O2S/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23)31(29,30)28(24-11-7-4-8-12-24)26-19-15-22(2)16-20-26/h3-20,27-28H,1-2H3
InChIKeyLSTGZMQQDRULKJ-UHFFFAOYSA-N
MW426.58 g/mol
LogP6.60
Rot. Bonds6

About 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene

1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene (PubChem CID 54050844) has the molecular formula C28H26O2S and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene
PubChem CID54050844
Molecular FormulaC28H26O2S
Molecular Weight426.58 g/mol
Exact Mass426.17
IUPAC Name1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene
SMILESCc1ccc(C(c2ccccc2)S(=O)(=O)C(c2ccccc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H26O2S/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23)31(29,30)28(24-11-7-4-8-12-24)26-19-15-22(2)16-20-26/h3-20,27-28H,1-2H3
InChIKeyLSTGZMQQDRULKJ-UHFFFAOYSA-N
XLogP6.60
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 ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene?
The IUPAC name of 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene (CID 54050844) is 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene.
What is the SMILES notation for 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene?
The canonical SMILES for 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene is Cc1ccc(C(c2ccccc2)S(=O)(=O)C(c2ccccc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene?
The InChIKey is LSTGZMQQDRULKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O2S/c1-21-13-17-25(18-14-21)27(23-9-5-3-6-10-23)31(29,30)28(24-11-7-4-8-12-24)26-19-15-22(2)16-20-26/h3-20,27-28H,1-2H3.
What are the key properties of 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene?
1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene has a molecular weight of 426.58 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(4-methylphenyl)-phenylmethyl]sulfonyl-phenylmethyl]benzene is sourced from PubChem (CID 54050844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).