1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate

C11H15F2O7S- — CID 58352325

IUPAC1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
SMILESC=C(C)C(=O)OCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F2O7S/c1-8(2)10(15)19-6-4-3-5-9(14)20-7-11(12,13)21(16,17)18/h1,3-7H2,2H3,(H,16,17,18)/p-1
InChIKeyGYOFBMKXQTYOFP-UHFFFAOYSA-M
MW329.30 g/mol
LogP0.96
Rot. Bonds9

About 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate

1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate (PubChem CID 58352325) has the molecular formula C11H15F2O7S- and a molecular weight of 329.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
PubChem CID58352325
Molecular FormulaC11H15F2O7S-
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Name1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
SMILESC=C(C)C(=O)OCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H16F2O7S/c1-8(2)10(15)19-6-4-3-5-9(14)20-7-11(12,13)21(16,17)18/h1,3-7H2,2H3,(H,16,17,18)/p-1
InChIKeyGYOFBMKXQTYOFP-UHFFFAOYSA-M
XLogP0.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[6-(2-fluoroprop-2-enoyloxy)hexanoyloxy]ethanesulfonate
CID 58352339
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
1,1-difluoro-2-pentanoyloxyethanesulfonate
CID 59185150
disodium;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-methylprop-2-enoyl chloride
CID 158266596
[3-[2,2-dimethyl-3-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]propanoyl]oxy-2,2-dimethylpropyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 165366272
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;triphenylphosphanium
CID 161059869
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;(4-fluorophenyl)-diphenylsulfanium
CID 87943586
bis[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] dodecanedioate
CID 170682365
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate (CID 58352325) is 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate is C=C(C)C(=O)OCCCCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate?
The InChIKey is GYOFBMKXQTYOFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16F2O7S/c1-8(2)10(15)19-6-4-3-5-9(14)20-7-11(12,13)21(16,17)18/h1,3-7H2,2H3,(H,16,17,18)/p-1.
What are the key properties of 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate?
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate has a molecular weight of 329.30 g/mol, XLogP of 0.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate is sourced from PubChem (CID 58352325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).