hexylsulfonylbenzene

C12H18O2S — CID 555118

IUPAChexylsulfonylbenzene
SMILESCCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-2-3-4-8-11-15(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyWLKBHXLSBDSEBT-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.04
Rot. Bonds6

About hexylsulfonylbenzene

hexylsulfonylbenzene (PubChem CID 555118) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is hexylsulfonylbenzene.

Molecular Properties

Compound Namehexylsulfonylbenzene
PubChem CID555118
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Namehexylsulfonylbenzene
SMILESCCCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H18O2S/c1-2-3-4-8-11-15(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKeyWLKBHXLSBDSEBT-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.04
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 hexylsulfonylbenzene?
The IUPAC name of hexylsulfonylbenzene (CID 555118) is hexylsulfonylbenzene.
What is the SMILES notation for hexylsulfonylbenzene?
The canonical SMILES for hexylsulfonylbenzene is CCCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of hexylsulfonylbenzene?
The InChIKey is WLKBHXLSBDSEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-2-3-4-8-11-15(13,14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3.
What are the key properties of hexylsulfonylbenzene?
hexylsulfonylbenzene has a molecular weight of 226.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexylsulfonylbenzene is sourced from PubChem (CID 555118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).