3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid

C9H20O5S — CID 59789555

IUPAC3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid
SMILESCCC(C)OCCOCCCS(=O)(=O)O
InChIInChI=1S/C9H20O5S/c1-3-9(2)14-7-6-13-5-4-8-15(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)
InChIKeyRDFSEGQSKFNGEN-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.10
Rot. Bonds9

About 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid

3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid (PubChem CID 59789555) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid
PubChem CID59789555
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Name3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid
SMILESCCC(C)OCCOCCCS(=O)(=O)O
InChIInChI=1S/C9H20O5S/c1-3-9(2)14-7-6-13-5-4-8-15(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12)
InChIKeyRDFSEGQSKFNGEN-UHFFFAOYSA-N
XLogP1.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid (CID 59789555) is 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid is CCC(C)OCCOCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid?
The InChIKey is RDFSEGQSKFNGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-3-9(2)14-7-6-13-5-4-8-15(10,11)12/h9H,3-8H2,1-2H3,(H,10,11,12).
What are the key properties of 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid?
3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid has a molecular weight of 240.32 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butan-2-yloxyethoxy)propane-1-sulfonic acid is sourced from PubChem (CID 59789555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).