ethyl (E)-pent-1-en-3-yne-1-sulfonate

C7H10O3S — CID 15195504

IUPACethyl (E)-pent-1-en-3-yne-1-sulfonate
SMILESCC#C/C=C/S(=O)(=O)OCC
InChIInChI=1S/C7H10O3S/c1-3-5-6-7-11(8,9)10-4-2/h6-7H,4H2,1-2H3/b7-6+
InChIKeyBCWORUXOHCFZKK-VOTSOKGWSA-N
MW174.22 g/mol
LogP0.89
Rot. Bonds3

About ethyl (E)-pent-1-en-3-yne-1-sulfonate

ethyl (E)-pent-1-en-3-yne-1-sulfonate (PubChem CID 15195504) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is ethyl (E)-pent-1-en-3-yne-1-sulfonate.

Molecular Properties

Compound Nameethyl (E)-pent-1-en-3-yne-1-sulfonate
PubChem CID15195504
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Nameethyl (E)-pent-1-en-3-yne-1-sulfonate
SMILESCC#C/C=C/S(=O)(=O)OCC
InChIInChI=1S/C7H10O3S/c1-3-5-6-7-11(8,9)10-4-2/h6-7H,4H2,1-2H3/b7-6+
InChIKeyBCWORUXOHCFZKK-VOTSOKGWSA-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 ethyl (E)-pent-1-en-3-yne-1-sulfonate?
The IUPAC name of ethyl (E)-pent-1-en-3-yne-1-sulfonate (CID 15195504) is ethyl (E)-pent-1-en-3-yne-1-sulfonate.
What is the SMILES notation for ethyl (E)-pent-1-en-3-yne-1-sulfonate?
The canonical SMILES for ethyl (E)-pent-1-en-3-yne-1-sulfonate is CC#C/C=C/S(=O)(=O)OCC.
What is the InChIKey of ethyl (E)-pent-1-en-3-yne-1-sulfonate?
The InChIKey is BCWORUXOHCFZKK-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H10O3S/c1-3-5-6-7-11(8,9)10-4-2/h6-7H,4H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-pent-1-en-3-yne-1-sulfonate?
ethyl (E)-pent-1-en-3-yne-1-sulfonate 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 ethyl (E)-pent-1-en-3-yne-1-sulfonate is sourced from PubChem (CID 15195504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).