prop-2-ynyl methylsulfonyloxymethanesulfonate

C5H8O6S2 — CID 89235475

IUPACprop-2-ynyl methylsulfonyloxymethanesulfonate
SMILESC#CCOS(=O)(=O)COS(C)(=O)=O
InChIInChI=1S/C5H8O6S2/c1-3-4-10-13(8,9)5-11-12(2,6)7/h1H,4-5H2,2H3
InChIKeyQVPUVJUHDTYKCQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.10
Rot. Bonds5

About prop-2-ynyl methylsulfonyloxymethanesulfonate

prop-2-ynyl methylsulfonyloxymethanesulfonate (PubChem CID 89235475) has the molecular formula C5H8O6S2 and a molecular weight of 228.25 g/mol. Its IUPAC name is prop-2-ynyl methylsulfonyloxymethanesulfonate.

Molecular Properties

Compound Nameprop-2-ynyl methylsulfonyloxymethanesulfonate
PubChem CID89235475
Molecular FormulaC5H8O6S2
Molecular Weight228.25 g/mol
Exact Mass227.98
IUPAC Nameprop-2-ynyl methylsulfonyloxymethanesulfonate
SMILESC#CCOS(=O)(=O)COS(C)(=O)=O
InChIInChI=1S/C5H8O6S2/c1-3-4-10-13(8,9)5-11-12(2,6)7/h1H,4-5H2,2H3
InChIKeyQVPUVJUHDTYKCQ-UHFFFAOYSA-N
XLogP-1.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 27532
CID 27532
CID 18019
CID 18019
CID 305925
CID 305925
CID 12476209
CID 12476209
CID 11378578
CID 11378578
CID 11051825
CID 11051825
CID 15459046
CID 15459046
CID 11469402
CID 11469402
CID 12634968
CID 12634968
CID 13504700
CID 13504700
CID 23117684
CID 23117684
CID 44719850
CID 44719850

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl methylsulfonyloxymethanesulfonate?
The IUPAC name of prop-2-ynyl methylsulfonyloxymethanesulfonate (CID 89235475) is prop-2-ynyl methylsulfonyloxymethanesulfonate.
What is the SMILES notation for prop-2-ynyl methylsulfonyloxymethanesulfonate?
The canonical SMILES for prop-2-ynyl methylsulfonyloxymethanesulfonate is C#CCOS(=O)(=O)COS(C)(=O)=O.
What is the InChIKey of prop-2-ynyl methylsulfonyloxymethanesulfonate?
The InChIKey is QVPUVJUHDTYKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S2/c1-3-4-10-13(8,9)5-11-12(2,6)7/h1H,4-5H2,2H3.
What are the key properties of prop-2-ynyl methylsulfonyloxymethanesulfonate?
prop-2-ynyl methylsulfonyloxymethanesulfonate has a molecular weight of 228.25 g/mol, XLogP of -1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl methylsulfonyloxymethanesulfonate is sourced from PubChem (CID 89235475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).