1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate

C10H12F3O7S- — CID 58352359

IUPAC1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate
SMILESC=C(F)C(=O)OC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H13F3O7S/c1-6(11)8(15)20-9(2,3)4-7(14)19-5-10(12,13)21(16,17)18/h1,4-5H2,2-3H3,(H,16,17,18)/p-1
InChIKeyHTBQDXDZQWVTTJ-UHFFFAOYSA-M
MW333.26 g/mol
LogP0.86
Rot. Bonds7

About 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate

1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate (PubChem CID 58352359) has the molecular formula C10H12F3O7S- and a molecular weight of 333.26 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate
PubChem CID58352359
Molecular FormulaC10H12F3O7S-
Molecular Weight333.26 g/mol
Exact Mass333.03
IUPAC Name1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate
SMILESC=C(F)C(=O)OC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H13F3O7S/c1-6(11)8(15)20-9(2,3)4-7(14)19-5-10(12,13)21(16,17)18/h1,4-5H2,2-3H3,(H,16,17,18)/p-1
InChIKeyHTBQDXDZQWVTTJ-UHFFFAOYSA-M
XLogP0.86
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 50.86
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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Related Compounds

1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)butanoyloxy]ethanesulfonate
CID 58352371
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxyethanesulfonate
CID 58352355
1,1-difluoro-2-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
CID 58352339
2-[3-(dipropylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614194
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propan-2-yloxypropan-2-yl]oxypropane-1-sulfonate
CID 140614005
(2-chlorosulfonyl-2,2-difluoroethyl) 2-fluoroprop-2-enoate
CID 123215032
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-prop-2-enoxypropan-2-yl]oxypropane-1-sulfonate
CID 140614653
disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
CID 158266596
ethyl 3-methyl-3-(2-methylprop-2-enoyloxy)butanoate
CID 138654943

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate (CID 58352359) is 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate is C=C(F)C(=O)OC(C)(C)CC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate?
The InChIKey is HTBQDXDZQWVTTJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13F3O7S/c1-6(11)8(15)20-9(2,3)4-7(14)19-5-10(12,13)21(16,17)18/h1,4-5H2,2-3H3,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate?
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate has a molecular weight of 333.26 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-3-methylbutanoyl]oxyethanesulfonate is sourced from PubChem (CID 58352359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).