3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid

C7H12O5S — CID 3018566

IUPAC3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCC#CCO
InChIInChI=1S/C7H12O5S/c8-4-1-2-5-12-6-3-7-13(9,10)11/h8H,3-7H2,(H,9,10,11)
InChIKeyKFHPCSKUGKYLQC-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.72
Rot. Bonds5

About 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid

3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid (PubChem CID 3018566) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
PubChem CID3018566
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOCC#CCO
InChIInChI=1S/C7H12O5S/c8-4-1-2-5-12-6-3-7-13(9,10)11/h8H,3-7H2,(H,9,10,11)
InChIKeyKFHPCSKUGKYLQC-UHFFFAOYSA-N
XLogP-0.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.72
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid (CID 3018566) is 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOCC#CCO.
What is the InChIKey of 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
The InChIKey is KFHPCSKUGKYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c8-4-1-2-5-12-6-3-7-13(9,10)11/h8H,3-7H2,(H,9,10,11).
What are the key properties of 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid?
3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid has a molecular weight of 208.23 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid is sourced from PubChem (CID 3018566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).