2-hydroxyethylsulfonyl hexanoate

C8H16O5S — CID 23466399

IUPAC2-hydroxyethylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCO
InChIInChI=1S/C8H16O5S/c1-2-3-4-5-8(10)13-14(11,12)7-6-9/h9H,2-7H2,1H3
InChIKeyULRPZTZRSUOJIV-UHFFFAOYSA-N
MW224.28 g/mol
LogP0.43
Rot. Bonds7

About 2-hydroxyethylsulfonyl hexanoate

2-hydroxyethylsulfonyl hexanoate (PubChem CID 23466399) has the molecular formula C8H16O5S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-hydroxyethylsulfonyl hexanoate.

Molecular Properties

Compound Name2-hydroxyethylsulfonyl hexanoate
PubChem CID23466399
Molecular FormulaC8H16O5S
Molecular Weight224.28 g/mol
Exact Mass224.07
IUPAC Name2-hydroxyethylsulfonyl hexanoate
SMILESCCCCCC(=O)OS(=O)(=O)CCO
InChIInChI=1S/C8H16O5S/c1-2-3-4-5-8(10)13-14(11,12)7-6-9/h9H,2-7H2,1H3
InChIKeyULRPZTZRSUOJIV-UHFFFAOYSA-N
XLogP0.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

potassium;hydride;2-hydroxyethylsulfonyl decanoate
CID 173291216
3-hydroxypropylsulfonyl (Z)-octadec-9-enoate
CID 175577720
bis(tetradecylsulfonyl) butanedioate
CID 57157318
sodium 2-octadecanoyloxysulfonylethanolate
CID 130403945
sodium 2-dodecanoyloxysulfonylethyl(methyl)azanide
CID 23678907
pentyl 2-hydroxyethanesulfonate
CID 87090117
sodium 4-oxo-4-tridecylsulfonyloxybutanoate
CID 174263731
2-aminoethylsulfonyl pentacosa-10,12-diynoate
CID 54401248
calcium;hydride;sulfo octadecanoate
CID 173018133
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sulfanyl heptanoate
CID 57174280
CID 142695322
CID 142695322

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethylsulfonyl hexanoate?
The IUPAC name of 2-hydroxyethylsulfonyl hexanoate (CID 23466399) is 2-hydroxyethylsulfonyl hexanoate.
What is the SMILES notation for 2-hydroxyethylsulfonyl hexanoate?
The canonical SMILES for 2-hydroxyethylsulfonyl hexanoate is CCCCCC(=O)OS(=O)(=O)CCO.
What is the InChIKey of 2-hydroxyethylsulfonyl hexanoate?
The InChIKey is ULRPZTZRSUOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O5S/c1-2-3-4-5-8(10)13-14(11,12)7-6-9/h9H,2-7H2,1H3.
What are the key properties of 2-hydroxyethylsulfonyl hexanoate?
2-hydroxyethylsulfonyl hexanoate has a molecular weight of 224.28 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylsulfonyl hexanoate is sourced from PubChem (CID 23466399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).