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

C135H132F8O30S8 — CID 157294201

IUPAC1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H24F2O7S.4C18H15S.C16H18F2O9S.C15H20F2O7S.C14H14F2O7S/c1-10(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-11(3)18(19,20)28(23,24)25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-7(2)13(18)24-12-6-9-4-10(12)11(5-9)14(19)23-8(3)15(16,17)25(20,21)22;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h11-13H,1,4-9H2,2-3H3,(H,23,24,25);4*1-15H;6-12H,1,4H2,2-3H3,(H,22,23,24);8-12H,1,4-6H2,2-3H3,(H,20,21,22);4-7,9H,1H2,2-3H3,(H,19,20,21)/q;4*+1;;;/p-4
InChIKeyBBDOPCAERLIWEE-UHFFFAOYSA-J
MW2643.03 g/mol
LogP25.44
Rot. Bonds36

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

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) (PubChem CID 157294201) has the molecular formula C135H132F8O30S8 and a molecular weight of 2643.03 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)
PubChem CID157294201
Molecular FormulaC135H132F8O30S8
Molecular Weight2643.03 g/mol
Exact Mass2640.64
IUPAC Name1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H24F2O7S.4C18H15S.C16H18F2O9S.C15H20F2O7S.C14H14F2O7S/c1-10(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-11(3)18(19,20)28(23,24)25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-7(2)13(18)24-12-6-9-4-10(12)11(5-9)14(19)23-8(3)15(16,17)25(20,21)22;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h11-13H,1,4-9H2,2-3H3,(H,23,24,25);4*1-15H;6-12H,1,4H2,2-3H3,(H,22,23,24);8-12H,1,4-6H2,2-3H3,(H,20,21,22);4-7,9H,1H2,2-3H3,(H,19,20,21)/q;4*+1;;;/p-4
InChIKeyBBDOPCAERLIWEE-UHFFFAOYSA-J
XLogP25.44
TPSA465.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms181
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002643.03
LogP ≤ 525.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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

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

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)?
The IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) (CID 157294201) is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium).
What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)?
The canonical SMILES for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])(C3)C2.C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OC1CC2CC(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])C1C2.C=C(C)C(=O)Oc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)[O-])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]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)?
The InChIKey is BBDOPCAERLIWEE-UHFFFAOYSA-J. The full InChI is InChI=1S/C18H24F2O7S.4C18H15S.C16H18F2O9S.C15H20F2O7S.C14H14F2O7S/c1-10(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-11(3)18(19,20)28(23,24)25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)13(19)26-11-7-4-8-10(15(21)27-12(8)11)9(7)14(20)25-6(3)16(17,18)28(22,23)24;1-7(2)13(18)24-12-6-9-4-10(12)11(5-9)14(19)23-8(3)15(16,17)25(20,21)22;1-8(2)12(17)23-11-6-4-10(5-7-11)13(18)22-9(3)14(15,16)24(19,20)21/h11-13H,1,4-9H2,2-3H3,(H,23,24,25);4*1-15H;6-12H,1,4H2,2-3H3,(H,22,23,24);8-12H,1,4-6H2,2-3H3,(H,20,21,22);4-7,9H,1H2,2-3H3,(H,19,20,21)/q;4*+1;;;/p-4.
What are the key properties of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium)?
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) has a molecular weight of 2643.03 g/mol, XLogP of 25.44, 36 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 157294201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).