pent-3-ynyl ethenesulfonate

C7H10O3S — CID 87856395

IUPACpent-3-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCC#CC
InChIInChI=1S/C7H10O3S/c1-3-5-6-7-10-11(8,9)4-2/h4H,2,6-7H2,1H3
InChIKeyDASZLTNJDIXJKU-UHFFFAOYSA-N
MW174.22 g/mol
LogP0.89
Rot. Bonds4

About pent-3-ynyl ethenesulfonate

pent-3-ynyl ethenesulfonate (PubChem CID 87856395) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is pent-3-ynyl ethenesulfonate.

Molecular Properties

Compound Namepent-3-ynyl ethenesulfonate
PubChem CID87856395
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Namepent-3-ynyl ethenesulfonate
SMILESC=CS(=O)(=O)OCCC#CC
InChIInChI=1S/C7H10O3S/c1-3-5-6-7-10-11(8,9)4-2/h4H,2,6-7H2,1H3
InChIKeyDASZLTNJDIXJKU-UHFFFAOYSA-N
XLogP0.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Ethenesulfonic acid, ethyl ester
CID 77676
ethyl (E)-pent-1-en-3-yne-1-sulfonate
CID 15195504
Propyl ethenesulfonate
CID 12260021
n-Butyl ethenesulfonate
CID 12729652
2-Propynyl vinylsulfonate
CID 86674067
But-2-ynyl ethenesulfonate
CID 12134119
But-2-ynyl prop-2-ene-1-sulfonate
CID 12134120
Ethenyl butane-1-sulfonate
CID 54272369
Ethenyl propane-1-sulfonate
CID 87395324
But-3-yn-2-yl ethenesulfonate
CID 87856366
Hept-5-ynyl ethenesulfonate
CID 87856396
5-Ethenylsulfonyloxyhex-3-yn-2-yl ethenesulfonate
CID 87857105

Frequently Asked Questions

What is the IUPAC name of pent-3-ynyl ethenesulfonate?
The IUPAC name of pent-3-ynyl ethenesulfonate (CID 87856395) is pent-3-ynyl ethenesulfonate.
What is the SMILES notation for pent-3-ynyl ethenesulfonate?
The canonical SMILES for pent-3-ynyl ethenesulfonate is C=CS(=O)(=O)OCCC#CC.
What is the InChIKey of pent-3-ynyl ethenesulfonate?
The InChIKey is DASZLTNJDIXJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-5-6-7-10-11(8,9)4-2/h4H,2,6-7H2,1H3.
What are the key properties of pent-3-ynyl ethenesulfonate?
pent-3-ynyl ethenesulfonate has a molecular weight of 174.22 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-ynyl ethenesulfonate is sourced from PubChem (CID 87856395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).