1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

C117H116F8O28S8 — CID 159747125

IUPAC1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C)CCCOC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])C1.C=C(C)C(=O)OCCCCOC(=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
InChIInChI=1S/4C18H15S.C13H16F2O7S.C11H14F2O7S.C11H16F2O7S.C10H14F2O7S/c4*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)11(16)21-9-4-8-3-7(9)5-10(8)22-12(17)13(14,15)23(18,19)20;1-6(2)9(14)19-7-3-4-8(5-7)20-10(15)11(12,13)21(16,17)18;1-7(2)9(14)20-8(3)5-4-6-19-10(15)11(12,13)21(16,17)18;1-7(2)8(13)18-5-3-4-6-19-9(14)10(11,12)20(15,16)17/h4*1-15H;7-10H,1,3-5H2,2H3,(H,18,19,20);7-8H,1,3-5H2,2H3,(H,16,17,18);8H,1,4-6H2,2-3H3,(H,16,17,18);1,3-6H2,2H3,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyNDEHODISPPWOPJ-UHFFFAOYSA-J
MW2378.71 g/mol
LogP22.31
Rot. Bonds38

About 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)

1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (PubChem CID 159747125) has the molecular formula C117H116F8O28S8 and a molecular weight of 2378.71 g/mol. Its IUPAC name is 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
PubChem CID159747125
Molecular FormulaC117H116F8O28S8
Molecular Weight2378.71 g/mol
Exact Mass2376.53
IUPAC Name1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C)CCCOC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])C1.C=C(C)C(=O)OCCCCOC(=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
InChIInChI=1S/4C18H15S.C13H16F2O7S.C11H14F2O7S.C11H16F2O7S.C10H14F2O7S/c4*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)11(16)21-9-4-8-3-7(9)5-10(8)22-12(17)13(14,15)23(18,19)20;1-6(2)9(14)19-7-3-4-8(5-7)20-10(15)11(12,13)21(16,17)18;1-7(2)9(14)20-8(3)5-4-6-19-10(15)11(12,13)21(16,17)18;1-7(2)8(13)18-5-3-4-6-19-9(14)10(11,12)20(15,16)17/h4*1-15H;7-10H,1,3-5H2,2H3,(H,18,19,20);7-8H,1,3-5H2,2H3,(H,16,17,18);8H,1,4-6H2,2-3H3,(H,16,17,18);1,3-6H2,2H3,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyNDEHODISPPWOPJ-UHFFFAOYSA-J
XLogP22.31
TPSA439.20 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.71
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) (CID 159747125) is 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is C=C(C)C(=O)OC(C)CCCOC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])C1.C=C(C)C(=O)OCCCCOC(=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.
What is the InChIKey of 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is NDEHODISPPWOPJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H15S.C13H16F2O7S.C11H14F2O7S.C11H16F2O7S.C10H14F2O7S/c4*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)11(16)21-9-4-8-3-7(9)5-10(8)22-12(17)13(14,15)23(18,19)20;1-6(2)9(14)19-7-3-4-8(5-7)20-10(15)11(12,13)21(16,17)18;1-7(2)9(14)20-8(3)5-4-6-19-10(15)11(12,13)21(16,17)18;1-7(2)8(13)18-5-3-4-6-19-9(14)10(11,12)20(15,16)17/h4*1-15H;7-10H,1,3-5H2,2H3,(H,18,19,20);7-8H,1,3-5H2,2H3,(H,16,17,18);8H,1,4-6H2,2-3H3,(H,16,17,18);1,3-6H2,2H3,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)?
1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2378.71 g/mol, XLogP of 22.31, 38 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[5-(2-methylprop-2-enoyloxy)-2-bicyclo[2.2.1]heptanyl]oxy]-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)butoxy]-2-oxoethanesulfonate;1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)cyclopentyl]oxy-2-oxoethanesulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)pentoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 159747125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).