1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate

C8H9F2O7S- — CID 58352324

IUPAC1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H10F2O7S/c1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15/h1,3-4H2,2H3,(H,13,14,15)/p-1
InChIKeyKYUXCBWDWBSMEP-UHFFFAOYSA-M
MW287.22 g/mol
LogP-0.21
Rot. Bonds6

About 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate

1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate (PubChem CID 58352324) has the molecular formula C8H9F2O7S- and a molecular weight of 287.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate
PubChem CID58352324
Molecular FormulaC8H9F2O7S-
Molecular Weight287.22 g/mol
Exact Mass287.00
IUPAC Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H10F2O7S/c1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15/h1,3-4H2,2H3,(H,13,14,15)/p-1
InChIKeyKYUXCBWDWBSMEP-UHFFFAOYSA-M
XLogP-0.21
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate (CID 58352324) is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate is C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate?
The InChIKey is KYUXCBWDWBSMEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F2O7S/c1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15/h1,3-4H2,2H3,(H,13,14,15)/p-1.
What are the key properties of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate?
1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate has a molecular weight of 287.22 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate is sourced from PubChem (CID 58352324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).