bis(pent-2-ynyl) sulfate

C10H14O4S — CID 87336248

IUPACbis(pent-2-ynyl) sulfate
SMILESCCC#CCOS(=O)(=O)OCC#CCC
InChIInChI=1S/C10H14O4S/c1-3-5-7-9-13-15(11,12)14-10-8-6-4-2/h3-4,9-10H2,1-2H3
InChIKeyAEZXPJGSBMNETF-UHFFFAOYSA-N
MW230.28 g/mol
LogP1.09
Rot. Bonds4

About bis(pent-2-ynyl) sulfate

bis(pent-2-ynyl) sulfate (PubChem CID 87336248) has the molecular formula C10H14O4S and a molecular weight of 230.28 g/mol. Its IUPAC name is bis(pent-2-ynyl) sulfate.

Molecular Properties

Compound Namebis(pent-2-ynyl) sulfate
PubChem CID87336248
Molecular FormulaC10H14O4S
Molecular Weight230.28 g/mol
Exact Mass230.06
IUPAC Namebis(pent-2-ynyl) sulfate
SMILESCCC#CCOS(=O)(=O)OCC#CCC
InChIInChI=1S/C10H14O4S/c1-3-5-7-9-13-15(11,12)14-10-8-6-4-2/h3-4,9-10H2,1-2H3
InChIKeyAEZXPJGSBMNETF-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(pent-2-ynyl) sulfate?
The IUPAC name of bis(pent-2-ynyl) sulfate (CID 87336248) is bis(pent-2-ynyl) sulfate.
What is the SMILES notation for bis(pent-2-ynyl) sulfate?
The canonical SMILES for bis(pent-2-ynyl) sulfate is CCC#CCOS(=O)(=O)OCC#CCC.
What is the InChIKey of bis(pent-2-ynyl) sulfate?
The InChIKey is AEZXPJGSBMNETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4S/c1-3-5-7-9-13-15(11,12)14-10-8-6-4-2/h3-4,9-10H2,1-2H3.
What are the key properties of bis(pent-2-ynyl) sulfate?
bis(pent-2-ynyl) sulfate has a molecular weight of 230.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pent-2-ynyl) sulfate is sourced from PubChem (CID 87336248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).