1-methyl-4-methylsulfonylbenzene

C8H10O2S — CID 18521

IUPAC1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
InChIKeyYYDNBUBMBZRNQQ-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.40
Rot. Bonds1

About 1-methyl-4-methylsulfonylbenzene

1-methyl-4-methylsulfonylbenzene (PubChem CID 18521) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-methylsulfonylbenzene
PubChem CID18521
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name1-methyl-4-methylsulfonylbenzene
SMILESCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
InChIKeyYYDNBUBMBZRNQQ-UHFFFAOYSA-N
XLogP1.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonylbenzene?
The IUPAC name of 1-methyl-4-methylsulfonylbenzene (CID 18521) is 1-methyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-methyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-methyl-4-methylsulfonylbenzene is Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-4-methylsulfonylbenzene?
The InChIKey is YYDNBUBMBZRNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonylbenzene?
1-methyl-4-methylsulfonylbenzene has a molecular weight of 170.23 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonylbenzene is sourced from PubChem (CID 18521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).