1-ethyl-4-methylsulfonylbenzene

C9H12O2S — CID 2758888

IUPAC1-ethyl-4-methylsulfonylbenzene
SMILESCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12O2S/c1-3-8-4-6-9(7-5-8)12(2,10)11/h4-7H,3H2,1-2H3
InChIKeyFUXCCEDMMZBTRW-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.65
Rot. Bonds2

About 1-ethyl-4-methylsulfonylbenzene

1-ethyl-4-methylsulfonylbenzene (PubChem CID 2758888) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-ethyl-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-ethyl-4-methylsulfonylbenzene
PubChem CID2758888
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name1-ethyl-4-methylsulfonylbenzene
SMILESCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C9H12O2S/c1-3-8-4-6-9(7-5-8)12(2,10)11/h4-7H,3H2,1-2H3
InChIKeyFUXCCEDMMZBTRW-UHFFFAOYSA-N
XLogP1.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylsulfonylbenzene?
The IUPAC name of 1-ethyl-4-methylsulfonylbenzene (CID 2758888) is 1-ethyl-4-methylsulfonylbenzene.
What is the SMILES notation for 1-ethyl-4-methylsulfonylbenzene?
The canonical SMILES for 1-ethyl-4-methylsulfonylbenzene is CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-ethyl-4-methylsulfonylbenzene?
The InChIKey is FUXCCEDMMZBTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-3-8-4-6-9(7-5-8)12(2,10)11/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylsulfonylbenzene?
1-ethyl-4-methylsulfonylbenzene has a molecular weight of 184.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylsulfonylbenzene is sourced from PubChem (CID 2758888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).