2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate

C10H11F4O7S- — CID 58352276

IUPAC2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H12F4O7S/c1-5(2)7(15)21-6(3)10(13,14)8(16)20-4-9(11,12)22(17,18)19/h6H,1,4H2,2-3H3,(H,17,18,19)/p-1
InChIKeySSELIIDBNIDFHN-UHFFFAOYSA-M
MW351.25 g/mol
LogP0.81
Rot. Bonds7

About 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate

2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 58352276) has the molecular formula C10H11F4O7S- and a molecular weight of 351.25 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID58352276
Molecular FormulaC10H11F4O7S-
Molecular Weight351.25 g/mol
Exact Mass351.02
IUPAC Name2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H12F4O7S/c1-5(2)7(15)21-6(3)10(13,14)8(16)20-4-9(11,12)22(17,18)19/h6H,1,4H2,2-3H3,(H,17,18,19)/p-1
InChIKeySSELIIDBNIDFHN-UHFFFAOYSA-M
XLogP0.81
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 50.81
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 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate (CID 58352276) is 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate is C=C(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is SSELIIDBNIDFHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12F4O7S/c1-5(2)7(15)21-6(3)10(13,14)8(16)20-4-9(11,12)22(17,18)19/h6H,1,4H2,2-3H3,(H,17,18,19)/p-1.
What are the key properties of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 351.25 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58352276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).