methylsulfinylmethylsulfonylbenzene

C8H10O3S2 — CID 54303492

IUPACmethylsulfinylmethylsulfonylbenzene
SMILESCS(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H10O3S2/c1-12(9)7-13(10,11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyJBWWJRKTROMQHF-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.80
Rot. Bonds3

About methylsulfinylmethylsulfonylbenzene

methylsulfinylmethylsulfonylbenzene (PubChem CID 54303492) has the molecular formula C8H10O3S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methylsulfinylmethylsulfonylbenzene.

Molecular Properties

Compound Namemethylsulfinylmethylsulfonylbenzene
PubChem CID54303492
Molecular FormulaC8H10O3S2
Molecular Weight218.30 g/mol
Exact Mass218.01
IUPAC Namemethylsulfinylmethylsulfonylbenzene
SMILESCS(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C8H10O3S2/c1-12(9)7-13(10,11)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyJBWWJRKTROMQHF-UHFFFAOYSA-N
XLogP0.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethylsulfonylbenzene?
The IUPAC name of methylsulfinylmethylsulfonylbenzene (CID 54303492) is methylsulfinylmethylsulfonylbenzene.
What is the SMILES notation for methylsulfinylmethylsulfonylbenzene?
The canonical SMILES for methylsulfinylmethylsulfonylbenzene is CS(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of methylsulfinylmethylsulfonylbenzene?
The InChIKey is JBWWJRKTROMQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S2/c1-12(9)7-13(10,11)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methylsulfinylmethylsulfonylbenzene?
methylsulfinylmethylsulfonylbenzene has a molecular weight of 218.30 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethylsulfonylbenzene is sourced from PubChem (CID 54303492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).