1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)

C167H166F10O37S10 — CID 158540219

IUPAC1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)OC1CC2CC1CC2C(=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.2C17H22F2O7S.C15H16F2O9S.2C14H18F2O7S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-9(2)14(20)26-16-5-10-3-11(6-16)13(12(4-10)7-16)15(21)25-8-17(18,19)27(22,23)24;1-5(2)12(18)25-11-6-3-7-9(11)14(20)26-10(7)8(6)13(19)24-4-15(16,17)27(21,22)23;1-7(2)12(17)23-11-5-8-3-9(11)4-10(8)13(18)22-6-14(15,16)24(19,20)21;1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21/h5*1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24);10-13H,1,3-8H2,2H3,(H,22,23,24);6-11H,1,3-4H2,2H3,(H,21,22,23);2*8-11H,1,3-6H2,2H3,(H,19,20,21)/q5*+1;;;;;/p-5
InChIKeyHOKSZKITIJSEGD-UHFFFAOYSA-I
MW3275.78 g/mol
LogP30.38
Rot. Bonds45

About 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium) (PubChem CID 158540219) has the molecular formula C167H166F10O37S10 and a molecular weight of 3275.78 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium).

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
PubChem CID158540219
Molecular FormulaC167H166F10O37S10
Molecular Weight3275.78 g/mol
Exact Mass3272.82
IUPAC Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)OC1CC2CC1CC2C(=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.2C17H22F2O7S.C15H16F2O9S.2C14H18F2O7S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-9(2)14(20)26-16-5-10-3-11(6-16)13(12(4-10)7-16)15(21)25-8-17(18,19)27(22,23)24;1-5(2)12(18)25-11-6-3-7-9(11)14(20)26-10(7)8(6)13(19)24-4-15(16,17)27(21,22)23;1-7(2)12(17)23-11-5-8-3-9(11)4-10(8)13(18)22-6-14(15,16)24(19,20)21;1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21/h5*1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24);10-13H,1,3-8H2,2H3,(H,22,23,24);6-11H,1,3-4H2,2H3,(H,21,22,23);2*8-11H,1,3-6H2,2H3,(H,19,20,21)/q5*+1;;;;;/p-5
InChIKeyHOKSZKITIJSEGD-UHFFFAOYSA-I
XLogP30.38
TPSA575.30 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds45
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003275.78
LogP ≤ 530.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

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 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
The IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium) (CID 158540219) is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium).
What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
The canonical SMILES for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium) is C=C(C)C(=O)OC12CC3CC(C1)C(C(=O)OCC(F)(F)S(=O)(=O)[O-])C(C3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C(OC(=O)C31)C2C(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)OC1CC2CC1CC2C(=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 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
The InChIKey is HOKSZKITIJSEGD-UHFFFAOYSA-I. The full InChI is InChI=1S/5C18H15S.2C17H22F2O7S.C15H16F2O9S.2C14H18F2O7S/c5*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-9(2)14(20)26-16-5-10-3-11(6-16)13(12(4-10)7-16)15(21)25-8-17(18,19)27(22,23)24;1-5(2)12(18)25-11-6-3-7-9(11)14(20)26-10(7)8(6)13(19)24-4-15(16,17)27(21,22)23;1-7(2)12(17)23-11-5-8-3-9(11)4-10(8)13(18)22-6-14(15,16)24(19,20)21;1-7(2)12(17)23-11-5-8-3-9(11)10(4-8)13(18)22-6-14(15,16)24(19,20)21/h5*1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24);10-13H,1,3-8H2,2H3,(H,22,23,24);6-11H,1,3-4H2,2H3,(H,21,22,23);2*8-11H,1,3-6H2,2H3,(H,19,20,21)/q5*+1;;;;;/p-5.
What are the key properties of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium)?
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium) has a molecular weight of 3275.78 g/mol, XLogP of 30.38, 45 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[9-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxyethanesulfonate;pentakis(triphenylsulfanium) is sourced from PubChem (CID 158540219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).