4-methylsulfonyloxybut-2-ynyl methanesulfonate

C6H10O6S2 — CID 18019

IUPAC4-methylsulfonyloxybut-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#CCOS(C)(=O)=O
InChIInChI=1S/C6H10O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h5-6H2,1-2H3
InChIKeyUGPGBZBAORCFNA-UHFFFAOYSA-N
MW242.27 g/mol
LogP-1.06
Rot. Bonds4

About 4-methylsulfonyloxybut-2-ynyl methanesulfonate

4-methylsulfonyloxybut-2-ynyl methanesulfonate (PubChem CID 18019) has the molecular formula C6H10O6S2 and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-methylsulfonyloxybut-2-ynyl methanesulfonate.

Molecular Properties

Compound Name4-methylsulfonyloxybut-2-ynyl methanesulfonate
PubChem CID18019
Molecular FormulaC6H10O6S2
Molecular Weight242.27 g/mol
Exact Mass241.99
IUPAC Name4-methylsulfonyloxybut-2-ynyl methanesulfonate
SMILESCS(=O)(=O)OCC#CCOS(C)(=O)=O
InChIInChI=1S/C6H10O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h5-6H2,1-2H3
InChIKeyUGPGBZBAORCFNA-UHFFFAOYSA-N
XLogP-1.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-1.06
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 4-methylsulfonyloxybut-2-ynyl methanesulfonate?
The IUPAC name of 4-methylsulfonyloxybut-2-ynyl methanesulfonate (CID 18019) is 4-methylsulfonyloxybut-2-ynyl methanesulfonate.
What is the SMILES notation for 4-methylsulfonyloxybut-2-ynyl methanesulfonate?
The canonical SMILES for 4-methylsulfonyloxybut-2-ynyl methanesulfonate is CS(=O)(=O)OCC#CCOS(C)(=O)=O.
What is the InChIKey of 4-methylsulfonyloxybut-2-ynyl methanesulfonate?
The InChIKey is UGPGBZBAORCFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h5-6H2,1-2H3.
What are the key properties of 4-methylsulfonyloxybut-2-ynyl methanesulfonate?
4-methylsulfonyloxybut-2-ynyl methanesulfonate has a molecular weight of 242.27 g/mol, XLogP of -1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyloxybut-2-ynyl methanesulfonate is sourced from PubChem (CID 18019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).