3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate

C9H16O6S2 — CID 87856343

IUPAC3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCCCOS(=O)(=O)CC=C
InChIInChI=1S/C9H16O6S2/c1-3-8-16(10,11)14-6-5-7-15-17(12,13)9-4-2/h3-4H,1-2,5-9H2
InChIKeyBBAMPUVDGYKNBV-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.44
Rot. Bonds10

About 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate

3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate (PubChem CID 87856343) has the molecular formula C9H16O6S2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate
PubChem CID87856343
Molecular FormulaC9H16O6S2
Molecular Weight284.36 g/mol
Exact Mass284.04
IUPAC Name3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCCCOS(=O)(=O)CC=C
InChIInChI=1S/C9H16O6S2/c1-3-8-16(10,11)14-6-5-7-15-17(12,13)9-4-2/h3-4H,1-2,5-9H2
InChIKeyBBAMPUVDGYKNBV-UHFFFAOYSA-N
XLogP0.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate?
The IUPAC name of 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate (CID 87856343) is 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate?
The canonical SMILES for 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCCCOS(=O)(=O)CC=C.
What is the InChIKey of 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate?
The InChIKey is BBAMPUVDGYKNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S2/c1-3-8-16(10,11)14-6-5-7-15-17(12,13)9-4-2/h3-4H,1-2,5-9H2.
What are the key properties of 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate?
3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate has a molecular weight of 284.36 g/mol, XLogP of 0.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfonyloxypropyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 87856343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).