pent-2-ynyl ethenesulfonate

C7H10O3S — CID 154077533

IUPACpent-2-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OCC#CCC
InChIInChI=1S/C7H10O3S/c1-3-5-6-7-10-11(8,9)4-2/h4H,2-3,7H2,1H3
InChIKeyYIRSGLDZZXXQTD-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.89
Rot. Bonds3

About pent-2-ynyl ethenesulfonate

pent-2-ynyl ethenesulfonate (PubChem CID 154077533) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is pent-2-ynyl ethenesulfonate.

Molecular Properties

Compound Namepent-2-ynyl ethenesulfonate
PubChem CID154077533
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namepent-2-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OCC#CCC
InChIInChI=1S/C7H10O3S/c1-3-5-6-7-10-11(8,9)4-2/h4H,2-3,7H2,1H3
InChIKeyYIRSGLDZZXXQTD-UHFFFAOYSA-N
XLogP0.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 50.89
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 pent-2-ynyl ethenesulfonate?
The IUPAC name of pent-2-ynyl ethenesulfonate (CID 154077533) is pent-2-ynyl ethenesulfonate.
What is the SMILES notation for pent-2-ynyl ethenesulfonate?
The canonical SMILES for pent-2-ynyl ethenesulfonate is C=CS(=O)(=O)OCC#CCC.
What is the InChIKey of pent-2-ynyl ethenesulfonate?
The InChIKey is YIRSGLDZZXXQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-5-6-7-10-11(8,9)4-2/h4H,2-3,7H2,1H3.
What are the key properties of pent-2-ynyl ethenesulfonate?
pent-2-ynyl ethenesulfonate has a molecular weight of 174.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl ethenesulfonate is sourced from PubChem (CID 154077533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).