1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)

C71H71F13O16S4 — CID 157431786

IUPAC1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C)CC(C)(OCOC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OCC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H25F5O9S.2C18H15S.C14H18F8O7S/c1-10(2)15(28)33-9-14(27)35-18(3)12-4-11-5-13(18)8-19(6-11,7-12)17(29)34-16(20(22,23)24)21(25,26)36(30,31)32;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)9(23)29-8(3)5-11(4,14(20,21)22)28-6-27-10(12(15,16)17)13(18,19)30(24,25)26/h11-13,16H,1,4-9H2,2-3H3,(H,30,31,32);2*1-15H;8,10H,1,5-6H2,2-4H3,(H,24,25,26)/q;2*+1;/p-2
InChIKeyBQPWXAYIYOZLBE-UHFFFAOYSA-L
MW1555.57 g/mol
LogP15.67
Rot. Bonds24

About 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)

1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 157431786) has the molecular formula C71H71F13O16S4 and a molecular weight of 1555.57 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID157431786
Molecular FormulaC71H71F13O16S4
Molecular Weight1555.57 g/mol
Exact Mass1554.34
IUPAC Name1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC(C)CC(C)(OCOC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OCC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H25F5O9S.2C18H15S.C14H18F8O7S/c1-10(2)15(28)33-9-14(27)35-18(3)12-4-11-5-13(18)8-19(6-11,7-12)17(29)34-16(20(22,23)24)21(25,26)36(30,31)32;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)9(23)29-8(3)5-11(4,14(20,21)22)28-6-27-10(12(15,16)17)13(18,19)30(24,25)26/h11-13,16H,1,4-9H2,2-3H3,(H,30,31,32);2*1-15H;8,10H,1,5-6H2,2-4H3,(H,24,25,26)/q;2*+1;/p-2
InChIKeyBQPWXAYIYOZLBE-UHFFFAOYSA-L
XLogP15.67
TPSA238.06 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.57
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium) (CID 157431786) is 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium) is C=C(C)C(=O)OC(C)CC(C)(OCOC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OCC(=O)OC1(C)C2CC3CC1CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is BQPWXAYIYOZLBE-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25F5O9S.2C18H15S.C14H18F8O7S/c1-10(2)15(28)33-9-14(27)35-18(3)12-4-11-5-13(18)8-19(6-11,7-12)17(29)34-16(20(22,23)24)21(25,26)36(30,31)32;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)9(23)29-8(3)5-11(4,14(20,21)22)28-6-27-10(12(15,16)17)13(18,19)30(24,25)26/h11-13,16H,1,4-9H2,2-3H3,(H,30,31,32);2*1-15H;8,10H,1,5-6H2,2-4H3,(H,24,25,26)/q;2*+1;/p-2.
What are the key properties of 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)?
1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1555.57 g/mol, XLogP of 15.67, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 157431786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).