prop-2-ynyl buta-1,3-diene-2-sulfonate

C7H8O3S — CID 170210652

IUPACprop-2-ynyl buta-1,3-diene-2-sulfonate
SMILESC#CCOS(=O)(=O)C(=C)C=C
InChIInChI=1S/C7H8O3S/c1-4-6-10-11(8,9)7(3)5-2/h1,5H,2-3,6H2
InChIKeyOTSYDFIBESNYSW-UHFFFAOYSA-N
MW172.20 g/mol
LogP0.67
Rot. Bonds4

About prop-2-ynyl buta-1,3-diene-2-sulfonate

prop-2-ynyl buta-1,3-diene-2-sulfonate (PubChem CID 170210652) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is prop-2-ynyl buta-1,3-diene-2-sulfonate.

Molecular Properties

Compound Nameprop-2-ynyl buta-1,3-diene-2-sulfonate
PubChem CID170210652
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Nameprop-2-ynyl buta-1,3-diene-2-sulfonate
SMILESC#CCOS(=O)(=O)C(=C)C=C
InChIInChI=1S/C7H8O3S/c1-4-6-10-11(8,9)7(3)5-2/h1,5H,2-3,6H2
InChIKeyOTSYDFIBESNYSW-UHFFFAOYSA-N
XLogP0.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'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 prop-2-ynyl buta-1,3-diene-2-sulfonate?
The IUPAC name of prop-2-ynyl buta-1,3-diene-2-sulfonate (CID 170210652) is prop-2-ynyl buta-1,3-diene-2-sulfonate.
What is the SMILES notation for prop-2-ynyl buta-1,3-diene-2-sulfonate?
The canonical SMILES for prop-2-ynyl buta-1,3-diene-2-sulfonate is C#CCOS(=O)(=O)C(=C)C=C.
What is the InChIKey of prop-2-ynyl buta-1,3-diene-2-sulfonate?
The InChIKey is OTSYDFIBESNYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S/c1-4-6-10-11(8,9)7(3)5-2/h1,5H,2-3,6H2.
What are the key properties of prop-2-ynyl buta-1,3-diene-2-sulfonate?
prop-2-ynyl buta-1,3-diene-2-sulfonate has a molecular weight of 172.20 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl buta-1,3-diene-2-sulfonate is sourced from PubChem (CID 170210652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).