difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate

C9H11F2O8S- — CID 58491387

IUPACdifluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate
SMILESC=C(C)C(=O)OC(C)OCC(=O)OC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H12F2O8S/c1-5(2)8(13)18-6(3)17-4-7(12)19-9(10,11)20(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p-1
InChIKeyOKOCWPOGZKNULL-UHFFFAOYSA-M
MW317.24 g/mol
LogP0.11
Rot. Bonds7

About difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate

difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate (PubChem CID 58491387) has the molecular formula C9H11F2O8S- and a molecular weight of 317.24 g/mol. Its IUPAC name is difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate.

Molecular Properties

Compound Namedifluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate
PubChem CID58491387
Molecular FormulaC9H11F2O8S-
Molecular Weight317.24 g/mol
Exact Mass317.01
IUPAC Namedifluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate
SMILESC=C(C)C(=O)OC(C)OCC(=O)OC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C9H12F2O8S/c1-5(2)8(13)18-6(3)17-4-7(12)19-9(10,11)20(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p-1
InChIKeyOKOCWPOGZKNULL-UHFFFAOYSA-M
XLogP0.11
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 50.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate?
The IUPAC name of difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate (CID 58491387) is difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate.
What is the SMILES notation for difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate?
The canonical SMILES for difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate is C=C(C)C(=O)OC(C)OCC(=O)OC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate?
The InChIKey is OKOCWPOGZKNULL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F2O8S/c1-5(2)8(13)18-6(3)17-4-7(12)19-9(10,11)20(14,15)16/h6H,1,4H2,2-3H3,(H,14,15,16)/p-1.
What are the key properties of difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate?
difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate has a molecular weight of 317.24 g/mol, XLogP of 0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-[1-(2-methylprop-2-enoyloxy)ethoxy]acetyl]oxymethanesulfonate is sourced from PubChem (CID 58491387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).