1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid

C11H16F2O8S — CID 90328379

IUPAC1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
SMILESC=C(COC(=O)OC(C)(C)C)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O8S/c1-7(5-19-9(15)21-10(2,3)4)8(14)20-6-11(12,13)22(16,17)18/h1,5-6H2,2-4H3,(H,16,17,18)
InChIKeyHPJNUPMWADDUNT-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.52
Rot. Bonds6

About 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid

1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid (PubChem CID 90328379) has the molecular formula C11H16F2O8S and a molecular weight of 346.30 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
PubChem CID90328379
Molecular FormulaC11H16F2O8S
Molecular Weight346.30 g/mol
Exact Mass346.05
IUPAC Name1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid
SMILESC=C(COC(=O)OC(C)(C)C)C(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F2O8S/c1-7(5-19-9(15)21-10(2,3)4)8(14)20-6-11(12,13)22(16,17)18/h1,5-6H2,2-4H3,(H,16,17,18)
InChIKeyHPJNUPMWADDUNT-UHFFFAOYSA-N
XLogP1.52
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
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-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
1,1-difluoro-2-[1,1,1-trifluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonic acid
CID 140614168
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070607
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865
2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
1,1-difluoro-2-[2-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 118231755
[1-(2,2-difluoro-2-sulfoethoxy)-2-(2-methylprop-2-enoyloxy)propylidene]oxidanium
CID 163431506
1,1-difluoro-2-[3-(2-fluoroprop-2-enoyloxy)-2,2-dimethylpropanoyl]oxyethanesulfonate
CID 58352355

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid (CID 90328379) is 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid is C=C(COC(=O)OC(C)(C)C)C(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid?
The InChIKey is HPJNUPMWADDUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O8S/c1-7(5-19-9(15)21-10(2,3)4)8(14)20-6-11(12,13)22(16,17)18/h1,5-6H2,2-4H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid?
1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid has a molecular weight of 346.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]prop-2-enoyloxy]ethanesulfonic acid is sourced from PubChem (CID 90328379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).