4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid

C7H12O5S — CID 88825749

IUPAC4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
SMILESO=S(=O)(O)CC#CCOCCCO
InChIInChI=1S/C7H12O5S/c8-4-3-6-12-5-1-2-7-13(9,10)11/h8H,3-7H2,(H,9,10,11)
InChIKeyVEOUEXZQDHPDDP-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.72
Rot. Bonds5

About 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid

4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid (PubChem CID 88825749) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
PubChem CID88825749
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
SMILESO=S(=O)(O)CC#CCOCCCO
InChIInChI=1S/C7H12O5S/c8-4-3-6-12-5-1-2-7-13(9,10)11/h8H,3-7H2,(H,9,10,11)
InChIKeyVEOUEXZQDHPDDP-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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Related Compounds

4-(3-chloroprop-2-ynoxy)butan-1-ol
CID 23282419
2-[2-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]but-2-ynoxy]ethoxy]ethoxy]ethanol
CID 12527705
4-(2-hydroxyethoxy)but-2-ynyl-dimethyl-(3-sulfopropyl)azanium
CID 2780167
2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid
CID 71325119
2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
CID 140996292
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
CID 15061564
sodium;hydride;3-prop-2-enoxypropan-1-ol;sulfuric acid
CID 173133422
4-{[3-(Diethylsilyl)prop-2-YN-1-YL]oxy}butan-1-OL
CID 78067307
2-hexoxyethanol;sulfuric acid
CID 87749798
3-propoxyprop-1-yne-1-sulfonic acid
CID 174449204
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid?
The IUPAC name of 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid (CID 88825749) is 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid.
What is the SMILES notation for 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid?
The canonical SMILES for 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid is O=S(=O)(O)CC#CCOCCCO.
What is the InChIKey of 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid?
The InChIKey is VEOUEXZQDHPDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c8-4-3-6-12-5-1-2-7-13(9,10)11/h8H,3-7H2,(H,9,10,11).
What are the key properties of 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid?
4-(3-hydroxypropoxy)but-2-yne-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 4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid is sourced from PubChem (CID 88825749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).