3-dodecoxypropane-1-sulfonic acid

C15H32O4S — CID 12583040

IUPAC3-dodecoxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C15H32O4S/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20(16,17)18/h2-15H2,1H3,(H,16,17,18)
InChIKeyJGWSVCDTSGCVNH-UHFFFAOYSA-N
MW308.48 g/mol
LogP4.20
Rot. Bonds15

About 3-dodecoxypropane-1-sulfonic acid

3-dodecoxypropane-1-sulfonic acid (PubChem CID 12583040) has the molecular formula C15H32O4S and a molecular weight of 308.48 g/mol. Its IUPAC name is 3-dodecoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-dodecoxypropane-1-sulfonic acid
PubChem CID12583040
Molecular FormulaC15H32O4S
Molecular Weight308.48 g/mol
Exact Mass308.20
IUPAC Name3-dodecoxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCOCCCS(=O)(=O)O
InChIInChI=1S/C15H32O4S/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20(16,17)18/h2-15H2,1H3,(H,16,17,18)
InChIKeyJGWSVCDTSGCVNH-UHFFFAOYSA-N
XLogP4.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.48
LogP ≤ 54.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-dodecoxypropane-1-sulfonic acid?
The IUPAC name of 3-dodecoxypropane-1-sulfonic acid (CID 12583040) is 3-dodecoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-dodecoxypropane-1-sulfonic acid?
The canonical SMILES for 3-dodecoxypropane-1-sulfonic acid is CCCCCCCCCCCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-dodecoxypropane-1-sulfonic acid?
The InChIKey is JGWSVCDTSGCVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S/c1-2-3-4-5-6-7-8-9-10-11-13-19-14-12-15-20(16,17)18/h2-15H2,1H3,(H,16,17,18).
What are the key properties of 3-dodecoxypropane-1-sulfonic acid?
3-dodecoxypropane-1-sulfonic acid has a molecular weight of 308.48 g/mol, XLogP of 4.20, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxypropane-1-sulfonic acid is sourced from PubChem (CID 12583040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).