2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate

C8H8O6S2 — CID 123900369

IUPAC2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OC=COS(=O)(=O)CC#C
InChIInChI=1S/C8H8O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h1-2,5-6H,7-8H2
InChIKeyCNSFFNIVCGJUHC-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.58
Rot. Bonds6

About 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate

2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate (PubChem CID 123900369) has the molecular formula C8H8O6S2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate.

Molecular Properties

Compound Name2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate
PubChem CID123900369
Molecular FormulaC8H8O6S2
Molecular Weight264.28 g/mol
Exact Mass263.98
IUPAC Name2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OC=COS(=O)(=O)CC#C
InChIInChI=1S/C8H8O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h1-2,5-6H,7-8H2
InChIKeyCNSFFNIVCGJUHC-UHFFFAOYSA-N
XLogP-0.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate?
The IUPAC name of 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate (CID 123900369) is 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate.
What is the SMILES notation for 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate?
The canonical SMILES for 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate is C#CCS(=O)(=O)OC=COS(=O)(=O)CC#C.
What is the InChIKey of 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate?
The InChIKey is CNSFFNIVCGJUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6S2/c1-3-7-15(9,10)13-5-6-14-16(11,12)8-4-2/h1-2,5-6H,7-8H2.
What are the key properties of 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate?
2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate has a molecular weight of 264.28 g/mol, XLogP of -0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfonyloxyethenyl prop-2-yne-1-sulfonate is sourced from PubChem (CID 123900369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).