methyl but-3-yne-1-sulfonate

C5H8O3S — CID 174694777

IUPACmethyl but-3-yne-1-sulfonate
SMILESC#CCCS(=O)(=O)OC
InChIInChI=1S/C5H8O3S/c1-3-4-5-9(6,7)8-2/h1H,4-5H2,2H3
InChIKeyFMIHZEGMPFGPES-UHFFFAOYSA-N
MW148.18 g/mol
LogP-0.01
Rot. Bonds3

About methyl but-3-yne-1-sulfonate

methyl but-3-yne-1-sulfonate (PubChem CID 174694777) has the molecular formula C5H8O3S and a molecular weight of 148.18 g/mol. Its IUPAC name is methyl but-3-yne-1-sulfonate.

Molecular Properties

Compound Namemethyl but-3-yne-1-sulfonate
PubChem CID174694777
Molecular FormulaC5H8O3S
Molecular Weight148.18 g/mol
Exact Mass148.02
IUPAC Namemethyl but-3-yne-1-sulfonate
SMILESC#CCCS(=O)(=O)OC
InChIInChI=1S/C5H8O3S/c1-3-4-5-9(6,7)8-2/h1H,4-5H2,2H3
InChIKeyFMIHZEGMPFGPES-UHFFFAOYSA-N
XLogP-0.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.01
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 methyl but-3-yne-1-sulfonate?
The IUPAC name of methyl but-3-yne-1-sulfonate (CID 174694777) is methyl but-3-yne-1-sulfonate.
What is the SMILES notation for methyl but-3-yne-1-sulfonate?
The canonical SMILES for methyl but-3-yne-1-sulfonate is C#CCCS(=O)(=O)OC.
What is the InChIKey of methyl but-3-yne-1-sulfonate?
The InChIKey is FMIHZEGMPFGPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3S/c1-3-4-5-9(6,7)8-2/h1H,4-5H2,2H3.
What are the key properties of methyl but-3-yne-1-sulfonate?
methyl but-3-yne-1-sulfonate has a molecular weight of 148.18 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl but-3-yne-1-sulfonate is sourced from PubChem (CID 174694777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).