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

C16H18O2S — CID 12787356

IUPAC1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene
SMILESCc1ccc(CS(=O)(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O2S/c1-13-3-7-15(8-4-13)11-19(17,18)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyNYNTYBLXSKLXCP-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.42
Rot. Bonds4

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

1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene (PubChem CID 12787356) has the molecular formula C16H18O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene
PubChem CID12787356
Molecular FormulaC16H18O2S
Molecular Weight274.39 g/mol
Exact Mass274.10
IUPAC Name1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene
SMILESCc1ccc(CS(=O)(=O)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O2S/c1-13-3-7-15(8-4-13)11-19(17,18)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyNYNTYBLXSKLXCP-UHFFFAOYSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.42
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)methylsulfonylmethyl]benzene?
The IUPAC name of 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene (CID 12787356) is 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene is Cc1ccc(CS(=O)(=O)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene?
The InChIKey is NYNTYBLXSKLXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-13-3-7-15(8-4-13)11-19(17,18)12-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene?
1-methyl-4-[(4-methylphenyl)methylsulfonylmethyl]benzene has a molecular weight of 274.39 g/mol, XLogP of 3.42, 4 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)methylsulfonylmethyl]benzene is sourced from PubChem (CID 12787356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).