1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate

C12H13F4O8S- — CID 140679944

IUPAC1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC1CCOC1=O
InChIInChI=1S/C12H14F4O8S/c1-7(9(17)24-8-2-4-23-10(8)18)6-22-5-3-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21)/p-1
InChIKeyDSUINHFMGJJOFY-UHFFFAOYSA-M
MW393.29 g/mol
LogP0.58
Rot. Bonds9

About 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate

1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate (PubChem CID 140679944) has the molecular formula C12H13F4O8S- and a molecular weight of 393.29 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
PubChem CID140679944
Molecular FormulaC12H13F4O8S-
Molecular Weight393.29 g/mol
Exact Mass393.03
IUPAC Name1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC1CCOC1=O
InChIInChI=1S/C12H14F4O8S/c1-7(9(17)24-8-2-4-23-10(8)18)6-22-5-3-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21)/p-1
InChIKeyDSUINHFMGJJOFY-UHFFFAOYSA-M
XLogP0.58
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 90328909
1,1,2,2-tetrafluoro-4-[2-(5-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonic acid
CID 118231716
1,1,2,2-tetrafluoro-6-[2-(2-hydroxyethoxycarbonyl)prop-2-enoxy]hexane-1-sulfonate
CID 140679957
ethane;(2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 143365262
2-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]ethyl 2-methylprop-2-enoate
CID 20643849
4,10-dioxatricyclo[5.2.1.02,6]decan-3-one;bis(4-oxatricyclo[5.2.1.02,6]decan-3-one);4-oxatricyclo[5.2.2.02,6]undecan-3-one;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;hexakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
CID 161169333
3-prop-1-en-2-yloxyoxolan-2-one
CID 145146780
[3-oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
4-[3-cyclohexyloxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614641
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
3-(3,3-dimethylpent-1-en-2-yloxy)oxolan-2-one
CID 138466131

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate (CID 140679944) is 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC1CCOC1=O.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate?
The InChIKey is DSUINHFMGJJOFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F4O8S/c1-7(9(17)24-8-2-4-23-10(8)18)6-22-5-3-11(13,14)12(15,16)25(19,20)21/h8H,1-6H2,(H,19,20,21)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate has a molecular weight of 393.29 g/mol, XLogP of 0.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate is sourced from PubChem (CID 140679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).