1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)

C122H114F10O34S10 — CID 157366375

IUPAC1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)
SMILESCC(=O)CCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CC1OCC(COC(=O)C(F)(F)S(=O)(=O)[O-])O1.O=C(OCC(O)CO)C(F)(F)S(=O)(=O)[O-].O=C(OCC1COCO1)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C8H12F2O6S.C7H10F2O7S.C6H8F2O7S.C6H6F2O7S.C5H8F2O7S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(11)4-2-3-5-16-7(12)8(9,10)17(13,14)15;1-4-14-2-5(16-4)3-15-6(10)7(8,9)17(11,12)13;7-6(8,16(10,11)12)5(9)14-2-4-1-13-3-15-4;7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9;6-5(7,15(11,12)13)4(10)14-2-3(9)1-8/h5*1-15H;2-5H2,1H3,(H,13,14,15);4-5H,2-3H2,1H3,(H,11,12,13);4H,1-3H2,(H,10,11,12);3H,1-2H2,(H,11,12,13);3,8-9H,1-2H2,(H,11,12,13)/q5*+1;;;;;/p-5
InChIKeyBJFOZGMZFCLNPH-UHFFFAOYSA-I
MW2634.87 g/mol
LogP19.81
Rot. Bonds38

About 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)

1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium) (PubChem CID 157366375) has the molecular formula C122H114F10O34S10 and a molecular weight of 2634.87 g/mol. Its IUPAC name is 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)
PubChem CID157366375
Molecular FormulaC122H114F10O34S10
Molecular Weight2634.87 g/mol
Exact Mass2632.42
IUPAC Name1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)
SMILESCC(=O)CCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CC1OCC(COC(=O)C(F)(F)S(=O)(=O)[O-])O1.O=C(OCC(O)CO)C(F)(F)S(=O)(=O)[O-].O=C(OCC1COCO1)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/5C18H15S.C8H12F2O6S.C7H10F2O7S.C6H8F2O7S.C6H6F2O7S.C5H8F2O7S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(11)4-2-3-5-16-7(12)8(9,10)17(13,14)15;1-4-14-2-5(16-4)3-15-6(10)7(8,9)17(11,12)13;7-6(8,16(10,11)12)5(9)14-2-4-1-13-3-15-4;7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9;6-5(7,15(11,12)13)4(10)14-2-3(9)1-8/h5*1-15H;2-5H2,1H3,(H,13,14,15);4-5H,2-3H2,1H3,(H,11,12,13);4H,1-3H2,(H,10,11,12);3H,1-2H2,(H,11,12,13);3,8-9H,1-2H2,(H,11,12,13)/q5*+1;;;;;/p-5
InChIKeyBJFOZGMZFCLNPH-UHFFFAOYSA-I
XLogP19.81
TPSA538.25 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002634.87
LogP ≤ 519.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)?
The IUPAC name of 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium) (CID 157366375) is 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium).
What is the SMILES notation for 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)?
The canonical SMILES for 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium) is CC(=O)CCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CC1OCC(COC(=O)C(F)(F)S(=O)(=O)[O-])O1.O=C(OCC(O)CO)C(F)(F)S(=O)(=O)[O-].O=C(OCC1COCO1)C(F)(F)S(=O)(=O)[O-].O=C1OCCC1OC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)?
The InChIKey is BJFOZGMZFCLNPH-UHFFFAOYSA-I. The full InChI is InChI=1S/5C18H15S.C8H12F2O6S.C7H10F2O7S.C6H8F2O7S.C6H6F2O7S.C5H8F2O7S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(11)4-2-3-5-16-7(12)8(9,10)17(13,14)15;1-4-14-2-5(16-4)3-15-6(10)7(8,9)17(11,12)13;7-6(8,16(10,11)12)5(9)14-2-4-1-13-3-15-4;7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9;6-5(7,15(11,12)13)4(10)14-2-3(9)1-8/h5*1-15H;2-5H2,1H3,(H,13,14,15);4-5H,2-3H2,1H3,(H,11,12,13);4H,1-3H2,(H,10,11,12);3H,1-2H2,(H,11,12,13);3,8-9H,1-2H2,(H,11,12,13)/q5*+1;;;;;/p-5.
What are the key properties of 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium)?
1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium) has a molecular weight of 2634.87 g/mol, XLogP of 19.81, 38 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(2-methyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-(5-oxohexoxy)ethanesulfonate;1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate;2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(1,3-dioxolan-4-ylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 157366375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).