prop-2-ynyl sulfonylmethanesulfonate

C4H4O5S2 — CID 150528080

IUPACprop-2-ynyl sulfonylmethanesulfonate
SMILESC#CCOS(=O)(=O)C=S(=O)=O
InChIInChI=1S/C4H4O5S2/c1-2-3-9-11(7,8)4-10(5)6/h1,4H,3H2
InChIKeyIDGHLMGOWOJCJD-UHFFFAOYSA-N
MW196.20 g/mol
LogP-1.40
Rot. Bonds3

About prop-2-ynyl sulfonylmethanesulfonate

prop-2-ynyl sulfonylmethanesulfonate (PubChem CID 150528080) has the molecular formula C4H4O5S2 and a molecular weight of 196.20 g/mol. Its IUPAC name is prop-2-ynyl sulfonylmethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl sulfonylmethanesulfonate
PubChem CID150528080
Molecular FormulaC4H4O5S2
Molecular Weight196.20 g/mol
Exact Mass195.95
IUPAC Nameprop-2-ynyl sulfonylmethanesulfonate
SMILESC#CCOS(=O)(=O)C=S(=O)=O
InChIInChI=1S/C4H4O5S2/c1-2-3-9-11(7,8)4-10(5)6/h1,4H,3H2
InChIKeyIDGHLMGOWOJCJD-UHFFFAOYSA-N
XLogP-1.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl sulfonylmethanesulfonate?
The IUPAC name of prop-2-ynyl sulfonylmethanesulfonate (CID 150528080) is prop-2-ynyl sulfonylmethanesulfonate.
What is the SMILES notation for prop-2-ynyl sulfonylmethanesulfonate?
The canonical SMILES for prop-2-ynyl sulfonylmethanesulfonate is C#CCOS(=O)(=O)C=S(=O)=O.
What is the InChIKey of prop-2-ynyl sulfonylmethanesulfonate?
The InChIKey is IDGHLMGOWOJCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O5S2/c1-2-3-9-11(7,8)4-10(5)6/h1,4H,3H2.
What are the key properties of prop-2-ynyl sulfonylmethanesulfonate?
prop-2-ynyl sulfonylmethanesulfonate has a molecular weight of 196.20 g/mol, XLogP of -1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl sulfonylmethanesulfonate is sourced from PubChem (CID 150528080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).