3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate

C9H12O6S2 — CID 87856346

IUPAC3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OCCCOS(=O)(=O)CC#C
InChIInChI=1S/C9H12O6S2/c1-3-8-16(10,11)14-6-5-7-15-17(12,13)9-4-2/h1-2H,5-9H2
InChIKeyVZAHRVZJRLXTIN-UHFFFAOYSA-N
MW280.32 g/mol
LogP-0.66
Rot. Bonds8

About 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate

3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate (PubChem CID 87856346) has the molecular formula C9H12O6S2 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate.

Molecular Properties

Compound Name3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate
PubChem CID87856346
Molecular FormulaC9H12O6S2
Molecular Weight280.32 g/mol
Exact Mass280.01
IUPAC Name3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate
SMILESC#CCS(=O)(=O)OCCCOS(=O)(=O)CC#C
InChIInChI=1S/C9H12O6S2/c1-3-8-16(10,11)14-6-5-7-15-17(12,13)9-4-2/h1-2H,5-9H2
InChIKeyVZAHRVZJRLXTIN-UHFFFAOYSA-N
XLogP-0.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate?
The IUPAC name of 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate (CID 87856346) is 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate.
What is the SMILES notation for 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate?
The canonical SMILES for 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate is C#CCS(=O)(=O)OCCCOS(=O)(=O)CC#C.
What is the InChIKey of 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate?
The InChIKey is VZAHRVZJRLXTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S2/c1-3-8-16(10,11)14-6-5-7-15-17(12,13)9-4-2/h1-2H,5-9H2.
What are the key properties of 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate?
3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate has a molecular weight of 280.32 g/mol, XLogP of -0.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfonyloxypropyl prop-2-yne-1-sulfonate is sourced from PubChem (CID 87856346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).