but-3-ynyl sulfate;hydron

C4H6O4S — CID 173004629

IUPACbut-3-ynyl sulfate;hydron
SMILESC#CCCOS(=O)(=O)[O-].[H+]
InChIInChI=1S/C4H6O4S/c1-2-3-4-8-9(5,6)7/h1H,3-4H2,(H,5,6,7)
InChIKeyYFISUBYORPTWFU-UHFFFAOYSA-N
MW150.16 g/mol
LogP-0.40
Rot. Bonds3

About but-3-ynyl sulfate;hydron

but-3-ynyl sulfate;hydron (PubChem CID 173004629) has the molecular formula C4H6O4S and a molecular weight of 150.16 g/mol. Its IUPAC name is but-3-ynyl sulfate;hydron.

Molecular Properties

Compound Namebut-3-ynyl sulfate;hydron
PubChem CID173004629
Molecular FormulaC4H6O4S
Molecular Weight150.16 g/mol
Exact Mass150.00
IUPAC Namebut-3-ynyl sulfate;hydron
SMILESC#CCCOS(=O)(=O)[O-].[H+]
InChIInChI=1S/C4H6O4S/c1-2-3-4-8-9(5,6)7/h1H,3-4H2,(H,5,6,7)
InChIKeyYFISUBYORPTWFU-UHFFFAOYSA-N
XLogP-0.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.16
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl sulfate;hydron?
The IUPAC name of but-3-ynyl sulfate;hydron (CID 173004629) is but-3-ynyl sulfate;hydron.
What is the SMILES notation for but-3-ynyl sulfate;hydron?
The canonical SMILES for but-3-ynyl sulfate;hydron is C#CCCOS(=O)(=O)[O-].[H+].
What is the InChIKey of but-3-ynyl sulfate;hydron?
The InChIKey is YFISUBYORPTWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O4S/c1-2-3-4-8-9(5,6)7/h1H,3-4H2,(H,5,6,7).
What are the key properties of but-3-ynyl sulfate;hydron?
but-3-ynyl sulfate;hydron has a molecular weight of 150.16 g/mol, XLogP of -0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl sulfate;hydron is sourced from PubChem (CID 173004629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).