2-hexylsulfonylethanol

C8H18O3S — CID 5302362

IUPAC2-hexylsulfonylethanol
SMILESCCCCCCS(=O)(=O)CCO
InChIInChI=1S/C8H18O3S/c1-2-3-4-5-7-12(10,11)8-6-9/h9H,2-8H2,1H3
InChIKeyLVRBDFVNTRNNGM-UHFFFAOYSA-N
MW194.30 g/mol
LogP0.97
Rot. Bonds7

About 2-hexylsulfonylethanol

2-hexylsulfonylethanol (PubChem CID 5302362) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-hexylsulfonylethanol.

Molecular Properties

Compound Name2-hexylsulfonylethanol
PubChem CID5302362
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name2-hexylsulfonylethanol
SMILESCCCCCCS(=O)(=O)CCO
InChIInChI=1S/C8H18O3S/c1-2-3-4-5-7-12(10,11)8-6-9/h9H,2-8H2,1H3
InChIKeyLVRBDFVNTRNNGM-UHFFFAOYSA-N
XLogP0.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-hexylsulfonylethanol?
The IUPAC name of 2-hexylsulfonylethanol (CID 5302362) is 2-hexylsulfonylethanol.
What is the SMILES notation for 2-hexylsulfonylethanol?
The canonical SMILES for 2-hexylsulfonylethanol is CCCCCCS(=O)(=O)CCO.
What is the InChIKey of 2-hexylsulfonylethanol?
The InChIKey is LVRBDFVNTRNNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-2-3-4-5-7-12(10,11)8-6-9/h9H,2-8H2,1H3.
What are the key properties of 2-hexylsulfonylethanol?
2-hexylsulfonylethanol has a molecular weight of 194.30 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfonylethanol is sourced from PubChem (CID 5302362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).