3-undecoxypropane-1-sulfonic acid

C14H30O4S — CID 12583038

IUPAC3-undecoxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-12-18-13-11-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
InChIKeyRTYYREZVGUKTBO-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.81
Rot. Bonds14

About 3-undecoxypropane-1-sulfonic acid

3-undecoxypropane-1-sulfonic acid (PubChem CID 12583038) has the molecular formula C14H30O4S and a molecular weight of 294.46 g/mol. Its IUPAC name is 3-undecoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-undecoxypropane-1-sulfonic acid
PubChem CID12583038
Molecular FormulaC14H30O4S
Molecular Weight294.46 g/mol
Exact Mass294.19
IUPAC Name3-undecoxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-12-18-13-11-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
InChIKeyRTYYREZVGUKTBO-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-undecoxypropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-undecoxypropane-1-sulfonic acid?
The IUPAC name of 3-undecoxypropane-1-sulfonic acid (CID 12583038) is 3-undecoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-undecoxypropane-1-sulfonic acid?
The canonical SMILES for 3-undecoxypropane-1-sulfonic acid is CCCCCCCCCCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-undecoxypropane-1-sulfonic acid?
The InChIKey is RTYYREZVGUKTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-12-18-13-11-14-19(15,16)17/h2-14H2,1H3,(H,15,16,17).
What are the key properties of 3-undecoxypropane-1-sulfonic acid?
3-undecoxypropane-1-sulfonic acid has a molecular weight of 294.46 g/mol, XLogP of 3.81, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecoxypropane-1-sulfonic acid is sourced from PubChem (CID 12583038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).