2-prop-2-ynoxyethanesulfonic acid

C5H8O4S — CID 13265493

IUPAC2-prop-2-ynoxyethanesulfonic acid
SMILESC#CCOCCS(=O)(=O)O
InChIInChI=1S/C5H8O4S/c1-2-3-9-4-5-10(6,7)8/h1H,3-5H2,(H,6,7,8)
InChIKeySDNRDXMWFHGVBN-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.48
Rot. Bonds4

About 2-prop-2-ynoxyethanesulfonic acid

2-prop-2-ynoxyethanesulfonic acid (PubChem CID 13265493) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-prop-2-ynoxyethanesulfonic acid.

Molecular Properties

Compound Name2-prop-2-ynoxyethanesulfonic acid
PubChem CID13265493
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Name2-prop-2-ynoxyethanesulfonic acid
SMILESC#CCOCCS(=O)(=O)O
InChIInChI=1S/C5H8O4S/c1-2-3-9-4-5-10(6,7)8/h1H,3-5H2,(H,6,7,8)
InChIKeySDNRDXMWFHGVBN-UHFFFAOYSA-N
XLogP-0.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-prop-2-ynoxyethanesulfonic acid?
The IUPAC name of 2-prop-2-ynoxyethanesulfonic acid (CID 13265493) is 2-prop-2-ynoxyethanesulfonic acid.
What is the SMILES notation for 2-prop-2-ynoxyethanesulfonic acid?
The canonical SMILES for 2-prop-2-ynoxyethanesulfonic acid is C#CCOCCS(=O)(=O)O.
What is the InChIKey of 2-prop-2-ynoxyethanesulfonic acid?
The InChIKey is SDNRDXMWFHGVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-2-3-9-4-5-10(6,7)8/h1H,3-5H2,(H,6,7,8).
What are the key properties of 2-prop-2-ynoxyethanesulfonic acid?
2-prop-2-ynoxyethanesulfonic acid has a molecular weight of 164.18 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynoxyethanesulfonic acid is sourced from PubChem (CID 13265493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).