1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene

C13H20O2S — CID 54507297

IUPAC1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene
SMILESCc1c(C)c(C)c(CS(C)(=O)=O)c(C)c1C
InChIInChI=1S/C13H20O2S/c1-8-9(2)11(4)13(7-16(6,14)15)12(5)10(8)3/h7H2,1-6H3
InChIKeyYGPPMPNTNZGLTP-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.77
Rot. Bonds2

About 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene

1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene (PubChem CID 54507297) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene
PubChem CID54507297
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene
SMILESCc1c(C)c(C)c(CS(C)(=O)=O)c(C)c1C
InChIInChI=1S/C13H20O2S/c1-8-9(2)11(4)13(7-16(6,14)15)12(5)10(8)3/h7H2,1-6H3
InChIKeyYGPPMPNTNZGLTP-UHFFFAOYSA-N
XLogP2.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene?
The IUPAC name of 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene (CID 54507297) is 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene is Cc1c(C)c(C)c(CS(C)(=O)=O)c(C)c1C.
What is the InChIKey of 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene?
The InChIKey is YGPPMPNTNZGLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-8-9(2)11(4)13(7-16(6,14)15)12(5)10(8)3/h7H2,1-6H3.
What are the key properties of 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene?
1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene has a molecular weight of 240.37 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethyl-6-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 54507297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).