2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium

C121H101F20I7O23S7 — CID 163479556

IUPAC2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1cc(CO)cc(CO)c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.2C18H13S.C18H15S.C14H17F5O5S.C13H13F5O8S.2C10H4F5I3O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-12(15,16)11(13(17,18)27(22,23)24)26-10(21)6-25-9-2-7(4-19)1-8(3-9)5-20;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h7-14H,1-6H3;2*1-13H;1-15H;7-10H,1-6H2,(H,21,22,23);1-3,11,19-20H,4-6H2,(H,22,23,24);2*1-2,8H,(H,20,21,22)/q4*+1;;;;/p-4
InChIKeyCDISKTKHAIEYGO-UHFFFAOYSA-J
MW3415.87 g/mol
LogP29.58
Rot. Bonds27

About 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium (PubChem CID 163479556) has the molecular formula C121H101F20I7O23S7 and a molecular weight of 3415.87 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium
PubChem CID163479556
Molecular FormulaC121H101F20I7O23S7
Molecular Weight3415.87 g/mol
Exact Mass3413.78
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1cc(CO)cc(CO)c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H26I.2C18H13S.C18H15S.C14H17F5O5S.C13H13F5O8S.2C10H4F5I3O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-12(15,16)11(13(17,18)27(22,23)24)26-10(21)6-25-9-2-7(4-19)1-8(3-9)5-20;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h7-14H,1-6H3;2*1-13H;1-15H;7-10H,1-6H2,(H,21,22,23);1-3,11,19-20H,4-6H2,(H,22,23,24);2*1-2,8H,(H,20,21,22)/q4*+1;;;;/p-4
InChIKeyCDISKTKHAIEYGO-UHFFFAOYSA-J
XLogP29.58
TPSA383.69 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003415.87
LogP ≤ 529.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium (CID 163479556) is 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=C(COc1cc(CO)cc(CO)c1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
The InChIKey is CDISKTKHAIEYGO-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H26I.2C18H13S.C18H15S.C14H17F5O5S.C13H13F5O8S.2C10H4F5I3O5S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)10(14(18,19)25(21,22)23)24-11(20)12-4-7-1-8(5-12)3-9(2-7)6-12;14-12(15,16)11(13(17,18)27(22,23)24)26-10(21)6-25-9-2-7(4-19)1-8(3-9)5-20;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h7-14H,1-6H3;2*1-13H;1-15H;7-10H,1-6H2,(H,21,22,23);1-3,11,19-20H,4-6H2,(H,22,23,24);2*1-2,8H,(H,20,21,22)/q4*+1;;;;/p-4.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium has a molecular weight of 3415.87 g/mol, XLogP of 29.58, 27 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(4-tert-butylphenyl)iodanium;2-[2-[3,5-bis(hydroxymethyl)phenoxy]acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);bis(5-phenyldibenzothiophen-5-ium);triphenylsulfanium is sourced from PubChem (CID 163479556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).