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

C11H13F4O7S- — CID 58352287

IUPAC2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H14F4O7S/c1-6(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20/h1,5H2,2-4H3,(H,18,19,20)/p-1
InChIKeyVYGUITVCJOQMEF-UHFFFAOYSA-M
MW365.28 g/mol
LogP1.20
Rot. Bonds7

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

2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 58352287) has the molecular formula C11H13F4O7S- and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID58352287
Molecular FormulaC11H13F4O7S-
Molecular Weight365.28 g/mol
Exact Mass365.03
IUPAC Name2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H14F4O7S/c1-6(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20/h1,5H2,2-4H3,(H,18,19,20)/p-1
InChIKeyVYGUITVCJOQMEF-UHFFFAOYSA-M
XLogP1.20
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 51.20
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-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate (CID 58352287) is 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate is C=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is VYGUITVCJOQMEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14F4O7S/c1-6(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20/h1,5H2,2-4H3,(H,18,19,20)/p-1.
What are the key properties of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate?
2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 365.28 g/mol, XLogP of 1.20, 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-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58352287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).