2-hexacosoxy-2-oxoethanesulfonic acid

C28H56O5S — CID 86750635

IUPAC2-hexacosoxy-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O
InChIInChI=1S/C28H56O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33-28(29)27-34(30,31)32/h2-27H2,1H3,(H,30,31,32)
InChIKeyKKBCATLSAMEFAL-UHFFFAOYSA-N
MW504.82 g/mol
LogP8.80
Rot. Bonds27

About 2-hexacosoxy-2-oxoethanesulfonic acid

2-hexacosoxy-2-oxoethanesulfonic acid (PubChem CID 86750635) has the molecular formula C28H56O5S and a molecular weight of 504.82 g/mol. Its IUPAC name is 2-hexacosoxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-hexacosoxy-2-oxoethanesulfonic acid
PubChem CID86750635
Molecular FormulaC28H56O5S
Molecular Weight504.82 g/mol
Exact Mass504.38
IUPAC Name2-hexacosoxy-2-oxoethanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O
InChIInChI=1S/C28H56O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33-28(29)27-34(30,31)32/h2-27H2,1H3,(H,30,31,32)
InChIKeyKKBCATLSAMEFAL-UHFFFAOYSA-N
XLogP8.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.82
LogP ≤ 58.80
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

CID 88820097
CID 88820097
octyl 2-methylsulfonylacetate
CID 88582937
CID 159486892
CID 159486892
2-dodecoxy-2-oxoethanesulfonate
CID 58133401
2-[[(2S)-1,4-didodecoxy-1,4-dioxobutan-2-yl]amino]-2-oxoethanesulfonic acid
CID 101219697
2-[8-(2-methylprop-2-enoyloxy)octoxy]-2-oxoethanesulfonic acid
CID 90395010
octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
sodium;dodecyl 2-aminoacetate;hydride;sulfuric acid
CID 175285202
hexyl 3-sulfooxybutanoate
CID 18955074
CID 172860627
CID 172860627
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
CID 89346031

Frequently Asked Questions

What is the IUPAC name of 2-hexacosoxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-hexacosoxy-2-oxoethanesulfonic acid (CID 86750635) is 2-hexacosoxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-hexacosoxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-hexacosoxy-2-oxoethanesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CS(=O)(=O)O.
What is the InChIKey of 2-hexacosoxy-2-oxoethanesulfonic acid?
The InChIKey is KKBCATLSAMEFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33-28(29)27-34(30,31)32/h2-27H2,1H3,(H,30,31,32).
What are the key properties of 2-hexacosoxy-2-oxoethanesulfonic acid?
2-hexacosoxy-2-oxoethanesulfonic acid has a molecular weight of 504.82 g/mol, XLogP of 8.80, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexacosoxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 86750635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).