prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate

C10H16O7S2 — CID 89235328

IUPACprop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate
SMILESC#CCOS(=O)(=O)CCOCCS(=O)(=O)OCC=C
InChIInChI=1S/C10H16O7S2/c1-3-5-16-18(11,12)9-7-15-8-10-19(13,14)17-6-4-2/h1,4H,2,5-10H2
InChIKeyQLZNRZZPDMIOLA-UHFFFAOYSA-N
MW312.37 g/mol
LogP-0.49
Rot. Bonds11

About prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate

prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate (PubChem CID 89235328) has the molecular formula C10H16O7S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate
PubChem CID89235328
Molecular FormulaC10H16O7S2
Molecular Weight312.37 g/mol
Exact Mass312.03
IUPAC Nameprop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate
SMILESC#CCOS(=O)(=O)CCOCCS(=O)(=O)OCC=C
InChIInChI=1S/C10H16O7S2/c1-3-5-16-18(11,12)9-7-15-8-10-19(13,14)17-6-4-2/h1,4H,2,5-10H2
InChIKeyQLZNRZZPDMIOLA-UHFFFAOYSA-N
XLogP-0.49
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate?
The IUPAC name of prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate (CID 89235328) is prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate.
What is the SMILES notation for prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate?
The canonical SMILES for prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate is C#CCOS(=O)(=O)CCOCCS(=O)(=O)OCC=C.
What is the InChIKey of prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate?
The InChIKey is QLZNRZZPDMIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7S2/c1-3-5-16-18(11,12)9-7-15-8-10-19(13,14)17-6-4-2/h1,4H,2,5-10H2.
What are the key properties of prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate?
prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate has a molecular weight of 312.37 g/mol, XLogP of -0.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-prop-2-ynoxysulfonylethoxy)ethanesulfonate is sourced from PubChem (CID 89235328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).