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

C10H12F4O7S — CID 58352277

IUPAC2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
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)
InChIKeySSELIIDBNIDFHN-UHFFFAOYSA-N
MW352.26 g/mol
LogP1.15
Rot. Bonds7

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

2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 58352277) has the molecular formula C10H12F4O7S and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID58352277
Molecular FormulaC10H12F4O7S
Molecular Weight352.26 g/mol
Exact Mass352.02
IUPAC Name2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid
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)
InChIKeySSELIIDBNIDFHN-UHFFFAOYSA-N
XLogP1.15
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-difluoroethanesulfonic acid?
The IUPAC name of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid (CID 58352277) is 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid 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-difluoroethanesulfonic acid?
The InChIKey is SSELIIDBNIDFHN-UHFFFAOYSA-N. 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).
What are the key properties of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 352.26 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-difluoroethanesulfonic acid is sourced from PubChem (CID 58352277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).