ethyl hexane-1-sulfonate

C8H18O3S — CID 11287022

IUPACethyl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OCC
InChIInChI=1S/C8H18O3S/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3
InChIKeyWNIMXDGIDSPYDW-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.93
Rot. Bonds7

About ethyl hexane-1-sulfonate

ethyl hexane-1-sulfonate (PubChem CID 11287022) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is ethyl hexane-1-sulfonate.

Molecular Properties

Compound Nameethyl hexane-1-sulfonate
PubChem CID11287022
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Nameethyl hexane-1-sulfonate
SMILESCCCCCCS(=O)(=O)OCC
InChIInChI=1S/C8H18O3S/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3
InChIKeyWNIMXDGIDSPYDW-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl hexane-1-sulfonate?
The IUPAC name of ethyl hexane-1-sulfonate (CID 11287022) is ethyl hexane-1-sulfonate.
What is the SMILES notation for ethyl hexane-1-sulfonate?
The canonical SMILES for ethyl hexane-1-sulfonate is CCCCCCS(=O)(=O)OCC.
What is the InChIKey of ethyl hexane-1-sulfonate?
The InChIKey is WNIMXDGIDSPYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3.
What are the key properties of ethyl hexane-1-sulfonate?
ethyl hexane-1-sulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl hexane-1-sulfonate is sourced from PubChem (CID 11287022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).