4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate

C10H10O6S2 — CID 87856101

IUPAC4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OCC#CCOS(=O)(=O)CC#C
InChIInChI=1S/C10H10O6S2/c1-3-9-17(11,12)15-7-5-6-8-16-18(13,14)10-4-2/h1-2H,7-10H2
InChIKeyACASGSJDEDWWDH-UHFFFAOYSA-N
MW290.32 g/mol
LogP-1.05
Rot. Bonds6

About 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate

4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate (PubChem CID 87856101) has the molecular formula C10H10O6S2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate.

Molecular Properties

Compound Name4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate
PubChem CID87856101
Molecular FormulaC10H10O6S2
Molecular Weight290.32 g/mol
Exact Mass289.99
IUPAC Name4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OCC#CCOS(=O)(=O)CC#C
InChIInChI=1S/C10H10O6S2/c1-3-9-17(11,12)15-7-5-6-8-16-18(13,14)10-4-2/h1-2H,7-10H2
InChIKeyACASGSJDEDWWDH-UHFFFAOYSA-N
XLogP-1.05
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-1.05
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-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate?
The IUPAC name of 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate (CID 87856101) is 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate.
What is the SMILES notation for 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate?
The canonical SMILES for 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate is C#CCS(=O)(=O)OCC#CCOS(=O)(=O)CC#C.
What is the InChIKey of 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate?
The InChIKey is ACASGSJDEDWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O6S2/c1-3-9-17(11,12)15-7-5-6-8-16-18(13,14)10-4-2/h1-2H,7-10H2.
What are the key properties of 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate?
4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate has a molecular weight of 290.32 g/mol, XLogP of -1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylsulfonyloxybut-2-ynyl prop-2-yne-1-sulfonate is sourced from PubChem (CID 87856101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).