3-hexacosylsulfonylpropanoic acid

C29H58O4S — CID 174440164

IUPAC3-hexacosylsulfonylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C29H58O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-34(32,33)28-26-29(30)31/h2-28H2,1H3,(H,30,31)
InChIKeyOQLIRSFDWOFJMF-UHFFFAOYSA-N
MW502.85 g/mol
LogP9.26
Rot. Bonds28

About 3-hexacosylsulfonylpropanoic acid

3-hexacosylsulfonylpropanoic acid (PubChem CID 174440164) has the molecular formula C29H58O4S and a molecular weight of 502.85 g/mol. Its IUPAC name is 3-hexacosylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-hexacosylsulfonylpropanoic acid
PubChem CID174440164
Molecular FormulaC29H58O4S
Molecular Weight502.85 g/mol
Exact Mass502.41
IUPAC Name3-hexacosylsulfonylpropanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C29H58O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-34(32,33)28-26-29(30)31/h2-28H2,1H3,(H,30,31)
InChIKeyOQLIRSFDWOFJMF-UHFFFAOYSA-N
XLogP9.26
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.85
LogP ≤ 59.26
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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Related Compounds

3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
6-octylsulfonylhexanoic acid
CID 101384245
5-nonylsulfonylpentanoic acid
CID 82182716
5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
1-octylsulfonylnonane
CID 19089492
azanium 3-hexylsulfonylpropanoate
CID 15622856
3-(3-methylsulfonylpropylsulfonyl)propanoic acid
CID 63191877
bis(butanedioic acid);decane
CID 159628544
3-hexylsulfonylpropanethioamide
CID 82182259
octylsulfonylmethanol
CID 71381698
henicosane;tetracontanoic acid
CID 175935348
docosanoic acid;tetradecane
CID 157248197

Frequently Asked Questions

What is the IUPAC name of 3-hexacosylsulfonylpropanoic acid?
The IUPAC name of 3-hexacosylsulfonylpropanoic acid (CID 174440164) is 3-hexacosylsulfonylpropanoic acid.
What is the SMILES notation for 3-hexacosylsulfonylpropanoic acid?
The canonical SMILES for 3-hexacosylsulfonylpropanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-hexacosylsulfonylpropanoic acid?
The InChIKey is OQLIRSFDWOFJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-34(32,33)28-26-29(30)31/h2-28H2,1H3,(H,30,31).
What are the key properties of 3-hexacosylsulfonylpropanoic acid?
3-hexacosylsulfonylpropanoic acid has a molecular weight of 502.85 g/mol, XLogP of 9.26, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexacosylsulfonylpropanoic acid is sourced from PubChem (CID 174440164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).