1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate

C9H11F4O6S- — CID 123152358

IUPAC1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC
InChIInChI=1S/C9H12F4O6S/c1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17/h1,3-5H2,2H3,(H,15,16,17)/p-1
InChIKeyNCHPYBAFQJVZRH-UHFFFAOYSA-M
MW323.24 g/mol
LogP0.90
Rot. Bonds8

About 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate

1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate (PubChem CID 123152358) has the molecular formula C9H11F4O6S- and a molecular weight of 323.24 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
PubChem CID123152358
Molecular FormulaC9H11F4O6S-
Molecular Weight323.24 g/mol
Exact Mass323.02
IUPAC Name1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC
InChIInChI=1S/C9H12F4O6S/c1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17/h1,3-5H2,2H3,(H,15,16,17)/p-1
InChIKeyNCHPYBAFQJVZRH-UHFFFAOYSA-M
XLogP0.90
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
CID 140679957
1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
CID 140679944
[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 159293333
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
5-[3-(tert-butylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614059
1,1,2,2-tetrafluoro-6-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]hexane-1-sulfonic acid
CID 118231762
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716
2-(2-methoxycarbonylprop-2-enoxy)ethylphosphonic acid
CID 59930566
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 58036986
5-[3-amino-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140613921
4-[2-(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxycarbonylprop-2-enoxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 118231735

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate (CID 123152358) is 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
The InChIKey is NCHPYBAFQJVZRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F4O6S/c1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17/h1,3-5H2,2H3,(H,15,16,17)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate has a molecular weight of 323.24 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate is sourced from PubChem (CID 123152358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).