5-hexadecanoylfuran-2-sulfonic acid

C20H34O5S — CID 155143261

IUPAC5-hexadecanoylfuran-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20(25-19)26(22,23)24/h16-17H,2-15H2,1H3,(H,22,23,24)
InChIKeyXAFTULYWAOBSJH-UHFFFAOYSA-N
MW386.55 g/mol
LogP6.19
Rot. Bonds16

About 5-hexadecanoylfuran-2-sulfonic acid

5-hexadecanoylfuran-2-sulfonic acid (PubChem CID 155143261) has the molecular formula C20H34O5S and a molecular weight of 386.55 g/mol. Its IUPAC name is 5-hexadecanoylfuran-2-sulfonic acid.

Molecular Properties

Compound Name5-hexadecanoylfuran-2-sulfonic acid
PubChem CID155143261
Molecular FormulaC20H34O5S
Molecular Weight386.55 g/mol
Exact Mass386.21
IUPAC Name5-hexadecanoylfuran-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc(S(=O)(=O)O)o1
InChIInChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20(25-19)26(22,23)24/h16-17H,2-15H2,1H3,(H,22,23,24)
InChIKeyXAFTULYWAOBSJH-UHFFFAOYSA-N
XLogP6.19
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-chlorofuran-2-yl)nonan-1-one
CID 106690921
1-(5-methylfuran-2-yl)undecan-1-one
CID 114968847
1-(5-ethylfuran-2-yl)heptan-1-one
CID 114752170
1-(5-bromofuran-2-yl)tridecan-1-one
CID 12603011
1-(5-bromofuran-2-yl)heptan-1-one
CID 114752198
5-heptylfuran-2-sulfonic acid
CID 129105151
5-[3-(5-methylfuran-2-yl)-3-oxopropanoyl]furan-2-sulfonic acid
CID 158584989
5-pentanoylfuran-2-carboxylic acid
CID 97034823
1-(furan-2-yl)undecan-1-one
CID 15721327
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[5-(1,2-dihydroxypropyl)furan-2-yl]pentan-1-one
CID 156581593

Frequently Asked Questions

What is the IUPAC name of 5-hexadecanoylfuran-2-sulfonic acid?
The IUPAC name of 5-hexadecanoylfuran-2-sulfonic acid (CID 155143261) is 5-hexadecanoylfuran-2-sulfonic acid.
What is the SMILES notation for 5-hexadecanoylfuran-2-sulfonic acid?
The canonical SMILES for 5-hexadecanoylfuran-2-sulfonic acid is CCCCCCCCCCCCCCCC(=O)c1ccc(S(=O)(=O)O)o1.
What is the InChIKey of 5-hexadecanoylfuran-2-sulfonic acid?
The InChIKey is XAFTULYWAOBSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20(25-19)26(22,23)24/h16-17H,2-15H2,1H3,(H,22,23,24).
What are the key properties of 5-hexadecanoylfuran-2-sulfonic acid?
5-hexadecanoylfuran-2-sulfonic acid has a molecular weight of 386.55 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecanoylfuran-2-sulfonic acid is sourced from PubChem (CID 155143261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).