3-(2-hydroxybutoxy)propane-1-sulfonic acid

C7H16O5S — CID 22972290

IUPAC3-(2-hydroxybutoxy)propane-1-sulfonic acid
SMILESCCC(O)COCCCS(=O)(=O)O
InChIInChI=1S/C7H16O5S/c1-2-7(8)6-12-4-3-5-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)
InChIKeyGXWUEYIAYWVMJP-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.05
Rot. Bonds7

About 3-(2-hydroxybutoxy)propane-1-sulfonic acid

3-(2-hydroxybutoxy)propane-1-sulfonic acid (PubChem CID 22972290) has the molecular formula C7H16O5S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(2-hydroxybutoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxybutoxy)propane-1-sulfonic acid
PubChem CID22972290
Molecular FormulaC7H16O5S
Molecular Weight212.27 g/mol
Exact Mass212.07
IUPAC Name3-(2-hydroxybutoxy)propane-1-sulfonic acid
SMILESCCC(O)COCCCS(=O)(=O)O
InChIInChI=1S/C7H16O5S/c1-2-7(8)6-12-4-3-5-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)
InChIKeyGXWUEYIAYWVMJP-UHFFFAOYSA-N
XLogP0.05
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
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-hydroxybutoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2-hydroxybutoxy)propane-1-sulfonic acid (CID 22972290) is 3-(2-hydroxybutoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-hydroxybutoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-hydroxybutoxy)propane-1-sulfonic acid is CCC(O)COCCCS(=O)(=O)O.
What is the InChIKey of 3-(2-hydroxybutoxy)propane-1-sulfonic acid?
The InChIKey is GXWUEYIAYWVMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5S/c1-2-7(8)6-12-4-3-5-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11).
What are the key properties of 3-(2-hydroxybutoxy)propane-1-sulfonic acid?
3-(2-hydroxybutoxy)propane-1-sulfonic acid has a molecular weight of 212.27 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybutoxy)propane-1-sulfonic acid is sourced from PubChem (CID 22972290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).