ethyl O'-prop-2-ynyl methanedisulfonate

C6H10O6S2 — CID 89235329

IUPACethyl O'-prop-2-ynyl methanedisulfonate
SMILESC#CCOS(=O)(=O)CS(=O)(=O)OCC
InChIInChI=1S/C6H10O6S2/c1-3-5-12-14(9,10)6-13(7,8)11-4-2/h1H,4-6H2,2H3
InChIKeyWCNQJKPQBKFCOS-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.71
Rot. Bonds6

About ethyl O'-prop-2-ynyl methanedisulfonate

ethyl O'-prop-2-ynyl methanedisulfonate (PubChem CID 89235329) has the molecular formula C6H10O6S2 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl O'-prop-2-ynyl methanedisulfonate.

Molecular Properties

Compound Nameethyl O'-prop-2-ynyl methanedisulfonate
PubChem CID89235329
Molecular FormulaC6H10O6S2
Molecular Weight242.27 g/mol
Exact Mass241.99
IUPAC Nameethyl O'-prop-2-ynyl methanedisulfonate
SMILESC#CCOS(=O)(=O)CS(=O)(=O)OCC
InChIInChI=1S/C6H10O6S2/c1-3-5-12-14(9,10)6-13(7,8)11-4-2/h1H,4-6H2,2H3
InChIKeyWCNQJKPQBKFCOS-UHFFFAOYSA-N
XLogP-0.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.71
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 ethyl O'-prop-2-ynyl methanedisulfonate?
The IUPAC name of ethyl O'-prop-2-ynyl methanedisulfonate (CID 89235329) is ethyl O'-prop-2-ynyl methanedisulfonate.
What is the SMILES notation for ethyl O'-prop-2-ynyl methanedisulfonate?
The canonical SMILES for ethyl O'-prop-2-ynyl methanedisulfonate is C#CCOS(=O)(=O)CS(=O)(=O)OCC.
What is the InChIKey of ethyl O'-prop-2-ynyl methanedisulfonate?
The InChIKey is WCNQJKPQBKFCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6S2/c1-3-5-12-14(9,10)6-13(7,8)11-4-2/h1H,4-6H2,2H3.
What are the key properties of ethyl O'-prop-2-ynyl methanedisulfonate?
ethyl O'-prop-2-ynyl methanedisulfonate has a molecular weight of 242.27 g/mol, XLogP of -0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl O'-prop-2-ynyl methanedisulfonate is sourced from PubChem (CID 89235329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).