pentylsulfonylbenzene

C11H16O2S — CID 11063755

IUPACpentylsulfonylbenzene
SMILESCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O2S/c1-2-3-7-10-14(12,13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyYTGRXDYSNRZUEE-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.65
Rot. Bonds5

About pentylsulfonylbenzene

pentylsulfonylbenzene (PubChem CID 11063755) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is pentylsulfonylbenzene.

Molecular Properties

Compound Namepentylsulfonylbenzene
PubChem CID11063755
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Namepentylsulfonylbenzene
SMILESCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H16O2S/c1-2-3-7-10-14(12,13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyYTGRXDYSNRZUEE-UHFFFAOYSA-N
XLogP2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentylsulfonylbenzene?
The IUPAC name of pentylsulfonylbenzene (CID 11063755) is pentylsulfonylbenzene.
What is the SMILES notation for pentylsulfonylbenzene?
The canonical SMILES for pentylsulfonylbenzene is CCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of pentylsulfonylbenzene?
The InChIKey is YTGRXDYSNRZUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-2-3-7-10-14(12,13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of pentylsulfonylbenzene?
pentylsulfonylbenzene has a molecular weight of 212.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentylsulfonylbenzene is sourced from PubChem (CID 11063755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).