methyl O'-prop-2-ynyl methanedisulfonate

C5H8O6S2 — CID 89235230

IUPACmethyl O'-prop-2-ynyl methanedisulfonate
SMILESC#CCOS(=O)(=O)CS(=O)(=O)OC
InChIInChI=1S/C5H8O6S2/c1-3-4-11-13(8,9)5-12(6,7)10-2/h1H,4-5H2,2H3
InChIKeyFCOPOBKMTZYDLU-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.10
Rot. Bonds5

About methyl O'-prop-2-ynyl methanedisulfonate

methyl O'-prop-2-ynyl methanedisulfonate (PubChem CID 89235230) has the molecular formula C5H8O6S2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl O'-prop-2-ynyl methanedisulfonate.

Molecular Properties

Compound Namemethyl O'-prop-2-ynyl methanedisulfonate
PubChem CID89235230
Molecular FormulaC5H8O6S2
Molecular Weight228.25 g/mol
Exact Mass227.98
IUPAC Namemethyl O'-prop-2-ynyl methanedisulfonate
SMILESC#CCOS(=O)(=O)CS(=O)(=O)OC
InChIInChI=1S/C5H8O6S2/c1-3-4-11-13(8,9)5-12(6,7)10-2/h1H,4-5H2,2H3
InChIKeyFCOPOBKMTZYDLU-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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Frequently Asked Questions

What is the IUPAC name of methyl O'-prop-2-ynyl methanedisulfonate?
The IUPAC name of methyl O'-prop-2-ynyl methanedisulfonate (CID 89235230) is methyl O'-prop-2-ynyl methanedisulfonate.
What is the SMILES notation for methyl O'-prop-2-ynyl methanedisulfonate?
The canonical SMILES for methyl O'-prop-2-ynyl methanedisulfonate is C#CCOS(=O)(=O)CS(=O)(=O)OC.
What is the InChIKey of methyl O'-prop-2-ynyl methanedisulfonate?
The InChIKey is FCOPOBKMTZYDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6S2/c1-3-4-11-13(8,9)5-12(6,7)10-2/h1H,4-5H2,2H3.
What are the key properties of methyl O'-prop-2-ynyl methanedisulfonate?
methyl O'-prop-2-ynyl methanedisulfonate 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 methyl O'-prop-2-ynyl methanedisulfonate is sourced from PubChem (CID 89235230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).