pent-3-yne-1-sulfonic acid

C5H8O3S — CID 18973273

IUPACpent-3-yne-1-sulfonic acid
SMILESCC#CCCS(=O)(=O)O
InChIInChI=1S/C5H8O3S/c1-2-3-4-5-9(6,7)8/h4-5H2,1H3,(H,6,7,8)
InChIKeyLPFKNNSPVZDJML-UHFFFAOYSA-N
MW148.18 g/mol
LogP0.29
Rot. Bonds2

About pent-3-yne-1-sulfonic acid

pent-3-yne-1-sulfonic acid (PubChem CID 18973273) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is pent-3-yne-1-sulfonic acid.

Molecular Properties

Compound Namepent-3-yne-1-sulfonic acid
PubChem CID18973273
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Namepent-3-yne-1-sulfonic acid
SMILESCC#CCCS(=O)(=O)O
InChIInChI=1S/C5H8O3S/c1-2-3-4-5-9(6,7)8/h4-5H2,1H3,(H,6,7,8)
InChIKeyLPFKNNSPVZDJML-UHFFFAOYSA-N
XLogP0.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pent-3-yne-1-sulfonic acid?
The IUPAC name of pent-3-yne-1-sulfonic acid (CID 18973273) is pent-3-yne-1-sulfonic acid.
What is the SMILES notation for pent-3-yne-1-sulfonic acid?
The canonical SMILES for pent-3-yne-1-sulfonic acid is CC#CCCS(=O)(=O)O.
What is the InChIKey of pent-3-yne-1-sulfonic acid?
The InChIKey is LPFKNNSPVZDJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-2-3-4-5-9(6,7)8/h4-5H2,1H3,(H,6,7,8).
What are the key properties of pent-3-yne-1-sulfonic acid?
pent-3-yne-1-sulfonic acid has a molecular weight of 148.18 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-yne-1-sulfonic acid is sourced from PubChem (CID 18973273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).