but-2-ynyl prop-2-yne-1-sulfonate

C7H8O3S — CID 87856569

IUPACbut-2-ynyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OCC#CC
InChIInChI=1S/C7H8O3S/c1-3-5-6-10-11(8,9)7-4-2/h2H,6-7H2,1H3
InChIKeyNXUHCHUOTDGMKB-UHFFFAOYSA-N
MW172.20 g/mol
LogP-0.01
Rot. Bonds3

About but-2-ynyl prop-2-yne-1-sulfonate

but-2-ynyl prop-2-yne-1-sulfonate (PubChem CID 87856569) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is but-2-ynyl prop-2-yne-1-sulfonate.

Molecular Properties

Compound Namebut-2-ynyl prop-2-yne-1-sulfonate
PubChem CID87856569
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Namebut-2-ynyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OCC#CC
InChIInChI=1S/C7H8O3S/c1-3-5-6-10-11(8,9)7-4-2/h2H,6-7H2,1H3
InChIKeyNXUHCHUOTDGMKB-UHFFFAOYSA-N
XLogP-0.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl prop-2-yne-1-sulfonate?
The IUPAC name of but-2-ynyl prop-2-yne-1-sulfonate (CID 87856569) is but-2-ynyl prop-2-yne-1-sulfonate.
What is the SMILES notation for but-2-ynyl prop-2-yne-1-sulfonate?
The canonical SMILES for but-2-ynyl prop-2-yne-1-sulfonate is C#CCS(=O)(=O)OCC#CC.
What is the InChIKey of but-2-ynyl prop-2-yne-1-sulfonate?
The InChIKey is NXUHCHUOTDGMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-3-5-6-10-11(8,9)7-4-2/h2H,6-7H2,1H3.
What are the key properties of but-2-ynyl prop-2-yne-1-sulfonate?
but-2-ynyl prop-2-yne-1-sulfonate has a molecular weight of 172.20 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl prop-2-yne-1-sulfonate is sourced from PubChem (CID 87856569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).