2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)

C143H133F23O35S10 — CID 158779205

IUPAC2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(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.3C11H14F4O7S.C10H9F7O7S.C10H12F4O7S/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(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20;2*1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20;1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22;1-5(2)7(15)21-6(3)10(13,14)8(16)20-4-9(11,12)22(17,18)19/h5*1-15H;1,5H2,2-4H3,(H,18,19,20);2*7H,2,4-5H2,1,3H3,(H,18,19,20);6H,1,3H2,2H3,(H,20,21,22);6H,1,4H2,2-3H3,(H,17,18,19)/q5*+1;;;;;/p-5
InChIKeyIQVXSIHYZAGPHN-UHFFFAOYSA-I
MW3169.23 g/mol
LogP29.68
Rot. Bonds52

About 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)

2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium) (PubChem CID 158779205) has the molecular formula C143H133F23O35S10 and a molecular weight of 3169.23 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
PubChem CID158779205
Molecular FormulaC143H133F23O35S10
Molecular Weight3169.23 g/mol
Exact Mass3166.55
IUPAC Name2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(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.3C11H14F4O7S.C10H9F7O7S.C10H12F4O7S/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(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20;2*1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20;1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22;1-5(2)7(15)21-6(3)10(13,14)8(16)20-4-9(11,12)22(17,18)19/h5*1-15H;1,5H2,2-4H3,(H,18,19,20);2*7H,2,4-5H2,1,3H3,(H,18,19,20);6H,1,3H2,2H3,(H,20,21,22);6H,1,4H2,2-3H3,(H,17,18,19)/q5*+1;;;;;/p-5
InChIKeyIQVXSIHYZAGPHN-UHFFFAOYSA-I
XLogP29.68
TPSA549.00 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003169.23
LogP ≤ 529.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
The IUPAC name of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium) (CID 158779205) is 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium).
What is the SMILES notation for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
The canonical SMILES for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium) is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(C)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(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 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
The InChIKey is IQVXSIHYZAGPHN-UHFFFAOYSA-I. The full InChI is InChI=1S/5C18H15S.3C11H14F4O7S.C10H9F7O7S.C10H12F4O7S/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(2)7(16)22-9(3,4)11(14,15)8(17)21-5-10(12,13)23(18,19)20;2*1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20;1-4(2)5(18)24-6(10(15,16)17)9(13,14)7(19)23-3-8(11,12)25(20,21)22;1-5(2)7(15)21-6(3)10(13,14)8(16)20-4-9(11,12)22(17,18)19/h5*1-15H;1,5H2,2-4H3,(H,18,19,20);2*7H,2,4-5H2,1,3H3,(H,18,19,20);6H,1,3H2,2H3,(H,20,21,22);6H,1,4H2,2-3H3,(H,17,18,19)/q5*+1;;;;;/p-5.
What are the key properties of 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium) has a molecular weight of 3169.23 g/mol, XLogP of 29.68, 52 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-3-methyl-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxy-1,1-difluoroethanesulfonate;bis(2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate);1,1-difluoro-2-[2,2,4,4,4-pentafluoro-3-(2-methylprop-2-enoyloxy)butanoyl]oxyethanesulfonate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158779205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).